DOCSLIB.ORG

Charles Darwin University the Long-Range Non-Additive Three-Body Dispersion Interactions for the Rare Gases, Alkali, and Alkalin

Total Page：16

File Type：pdf, Size：1020Kb

Download full-text PDF Read full-text
Charles Darwin University the Long-Range Non-Additive Three-Body Dispersion Interactions for the Rare Gases, Alkali, and Alkalin Charles Darwin University The long-range non-additive three-body dispersion interactions for the rare gases, alkali, and alkaline-earth atoms Tang, Li-Yan; Yan, Zong-Chao; Shi, Ting-Yun; BABB, J; Mitroy, James Published in: Journal of Chemical Physics DOI: 10.1063/1.3691891 Published: 14/03/2012 Document Version Publisher's PDF, also known as Version of record Link to publication Citation for published version (APA): Tang, L-Y., Yan, Z-C., Shi, T-Y., BABB, J., & Mitroy, J. (2012). The long-range non-additive three-body dispersion interactions for the rare gases, alkali, and alkaline-earth atoms. Journal of Chemical Physics, 136(10), 104104-1-104104-8. https://doi.org/10.1063/1.3691891 General rights Copyright and moral rights for the publications made accessible in the public portal are retained by the authors and/or other copyright owners and it is a condition of accessing publications that users recognise and abide by the legal requirements associated with these rights. • Users may download and print one copy of any publication from the public portal for the purpose of private study or research. • You may not further distribute the material or use it for any profit-making activity or commercial gain • You may freely distribute the URL identifying the publication in the public portal Take down policy If you believe that this document breaches copyright please contact us providing details, and we will remove access to the work immediately and investigate your claim. Download date: 30. Sep. 2021 The long-range non-additive three-body dispersion interactions for the rare gases, alkali, and alkaline-earth atoms Li-Yan Tang, Zong-Chao Yan, Ting-Yun Shi, James F. Babb, and J. Mitroy Citation: J. Chem. Phys. 136, 104104 (2012); doi: 10.1063/1.3691891 View online: http://dx.doi.org/10.1063/1.3691891 View Table of Contents: http://jcp.aip.org/resource/1/JCPSA6/v136/i10 Published by the American Institute of Physics. Additional information on J. Chem. Phys. Journal Homepage: http://jcp.aip.org/ Journal Information: http://jcp.aip.org/about/about_the_journal Top downloads: http://jcp.aip.org/features/most_downloaded Information for Authors: http://jcp.aip.org/authors THE JOURNAL OF CHEMICAL PHYSICS 136, 104104 (2012) The long-range non-additive three-body dispersion interactions for the rare gases, alkali, and alkaline-earth atoms Li-Yan Tang,1,a) Zong-Chao Yan,2,3 Ting-Yun Shi,1 James F. Babb,4 and J. Mitroy5 1State Key Laboratory of Magnetic Resonance and Atomic and Molecular Physics, Wuhan Institute of Physics and Mathematics, Chinese Academy of Sciences, Wuhan 430071, People’s Republic of China 2Center for Cold Atom Physics, Chinese Academy of Sciences, Wuhan 430071, People’s Republic of China 3Department of Physics, University of New Brunswick, Fredericton, New Brunswick E3B 5A3, Canada 4ITAMP, Harvard-Smithsonian Center for Astrophysics, Cambridge, Massachusetts 02138, USA 5School of Engineering, Charles Darwin University, Darwin NT 0909, Australia (Received 9 January 2012; accepted 16 February 2012; published online 9 March 2012) The long-range non-additive three-body dispersion interaction coefficients Z111, Z112, Z113, and Z122 are computed for many atomic combinations using standard expressions. The atoms considered in- clude hydrogen, the rare gases, the alkali atoms (up to Rb), and the alkaline-earth atoms (up to Sr). The term Z111 arising from three mutual dipole interactions is known as the Axilrod-Teller- Muto coefficient or the DDD (dipole-dipole-dipole) coefficient. Similarly, the terms Z112, Z113, and Z122 arise from the mutual combinations of dipole (1), quadrupole (2), and octupole (3) interactions between atoms and they are sometimes known, respectively, as dipole-dipole-quadrupole, dipole- dipole-octupole, and dipole-quadrupole-quadrupole coefficients. Results for the four Z coefficients are given for the homonuclear trimers, for the trimers involving two like-rare-gas atoms, and for the trimers with all combinations of the H, He, and Li atoms. An exhaustive compilation of all coefficients between all possible atomic combinations is presented as supplementary data. © 2012 American Institute of Physics.[http://dx.doi.org/10.1063/1.3691891] I. INTRODUCTION fine-tuning the interaction potentials of rare gases for the de- scription of their bulk thermophysical properties such as the The DDD (dipole-dipole-dipole) or Axilrod-Teller-Muto virial coefficients8–12 and for computing properties of their interaction1 is a non-additive dispersion interaction that arises solid forms.13 There has also been interest in describing the between three polarizable atoms or molecules. In the long- structures of metal atoms embedded in rare gases.14–18 Fi- range potential energy function it enters at the order of the nally, the dispersion interactions give reference data that could inverse ninth power of the characteristic separation of the be utilized to validate ab initio calculations of the full three- three particles. It is studied in the physics and chemistry body potential surfaces at large inter-nuclear separations.19–21 of gases, liquids, adsorption of atoms at surfaces, and ma- The DDD coefficients are known very accurately for terials science, and more recently for applications to ultra- systems involving combinations of H, He, and Li through cold atoms. In addition to the DDD interaction, there are ab initio calculations,22–26 while the most accurate DDD terms arising from mutual interactions of higher-than-dipole values for the heavier rare gases are derived from pseudo- induced multipoles,2, 3 such as the dipole-dipole-quadrupole oscillator strength distributions (POSDs) using dipole polariz- (DDQ), the dipole-dipole-octupole (DDO), and the dipole- abilities and other experimental data.27–29 Doran and Zucker3 quadrupole-quadrupole (DQQ) interactions. Values of the co- and Doran30, 31 calculated higher-order coefficients for the efficients are useful for creating models of potential energy rare gases using Hartree-Fock methods. Their results were surfaces and for comparison with more sophisticated methods surpassed in accuracy by those of Thakkar et al.32 Reasonably that include exchange energies. accurate values for the DDD coefficients were computed for For a variety of reasons, there has been increased in- the alkali-metal33, 34 and for the alkaline-earth metal atoms.34 terest in the non-additive three-body dispersion coefficients. An alternate approach to the determination of three-body dis- Some of the primary motivations come from studies of ultra- persion coefficients is to use combination rules,35–38 which cold atoms. For example, photo- and magneto-association utilize estimates of other properties such as polarizabilities techniques are being developed to form homonuclear and and two-body dispersion coefficients. heteronuclear trimers. The collisions that govern such events The present work represents the most comprehensive typically occur at low energies where the importance of dis- evaluation of three-body dispersion coefficients so far pre- persion events is enhanced and there have been a number sented in the literature. Coefficients computed using oscil- of studies that have investigated the impact of three-body lator strength sum rules up to a combined inverse power non-additive interactions.4–7 Another application area is in of 15 in the interspecies separation distance are given. Ex- tremely precise dispersion coefficients are given for all com- a)Author to whom correspondence should be addressed. Electronic mail: ly- binations of the H, He, and Li ground states since definitive [email protected]. results for these atoms can often serve as benchmarks to test 0021-9606/2012/136(10)/104104/8/$30.00136, 104104-1 © 2012 American Institute of Physics 104104-2 Tang et al. J. Chem. Phys. 136, 104104 (2012) methodologies used for more complicated systems. In addi- are three separate terms since the quadrupole excitation can tion, dispersion coefficients are given for all the three-body be associated with any of the atoms, a, b, or c. One term is homonuclear trimers involving the rare gases, the alkali atoms V abc(R , R , R ) = ZabcW abc(R , R , R ) . (7) up to Rb, and the alkaline-earth atoms up to Sr. Space require- 112 a b c 112 112 a b c abc ments preclude the presentation of data for all possible trimers The Z112 coefficient is involving heteronuclear systems. Tabulated coefficients are (1) (1) (2) 3 f f f only given for systems with two like rare gas atoms. The Zabc = a,0i b,0j c,0k 112 2 three-body dispersion coefficients for almost all other possi- ij k a,0i b,0j c,0k ble three-body systems are detailed in the supplementary data ( + + ) submitted with this paper. × a,0i b,0j c,0k . (8) (a,0i + b,0j )(a,0i + c,0k)(b,0j + c,0k) The spatial factor (dropping the arguments for compactness) II. DEFINITIONS OF THE DISPERSION COEFFICIENTS abc for W112 is A. Expressions using oscillator strength sum rules 1 W abc = × [9 cos(θ ) − 25 cos(3θ ) The leading non-additive dipole-dipole-dipole dispersion 112 3 4 4 ab ab 16RabRbcRca interaction between three atoms (a, b, c) can be written as +6 cos(θbc −θca)[3 + 5 cos(2θab)]] . (9) V abc R , R , R = ZabcW abc R , R , R , 111 ( a b c) 111 111 ( a b c) (1) There is no need to give the Z coefficients for the other com- abc binations. The spatial factors for W abc, W abc, and W abc can be where Z111 is the three-body dispersion coefficient and the 122 113 222 abc written2, 5 as function W111 (Ra, Rb, Rc) is detailed in Refs. 1 and 5, e.g., 5 1 + 3 cos(θ ) cos(θ ) cos(θ ) W abc = ×[3 cos(θ ) + 15 cos(3θ ) W abc(R , R , R ) = ab bc ca , (2) 122 4 5 4 bc bc 111 a b c 3 3 3 64RabRbcRca RabRbcRca + 20 cos(θca − θab)[1 − 3 cos(2θbc)] where θ ab is the interior angle at c due to atoms a and b, Rab + − is the distance between atoms a and b, and 70 cos[2(θca θab)] cos(θbc)] , (10) (1) (1) (1) 3 f f f Zabc = a,0i b,0j c,0k 111 abc 5 2 a,0i b,0j c,0k W = ×[9 + 8 cos(2θ ) − 49 cos(4θ ) ij k 113 3 5 5 ab ab 96RabRbcRca + + (a,0i b,0j c,0k) + − + × .
Load more

Recommended publications
  • What Is the Shape of the Helium Trimer? a Comparison with the Neon and Argon Trimers Dario Bressanini* and Gabriele Morosi
    ARTICLE pubs.acs.org/JPCA What Is the Shape of the Helium Trimer? A Comparison with the Neon and Argon Trimers Dario Bressanini* and Gabriele Morosi Dipartimento di Scienze Chimiche e Ambientali, Universita' dell'Insubria, Via Lucini 3, 22100 Como, Italy ABSTRACT: Despite its apparent simplicity and extensive theoretical investiga- tions, the issue of what is the shape of the helium trimer is still debated in the literature. After reviewing previous conflicting interpretations of computational studies, we introduce the angleÀangle distribution function as a tool to discuss in a simple way the shape of any trimer. We compute this function along with many different geometrical distributions using variational and diffusion Monte Carlo methods. We compare them with the corresponding ones for the neon and argon fl trimers. Our analysis shows that while Ne3 and Ar3 uctuate around an 4 equilibrium structure that is an equilateral triangle, He3 shows an extremely broad angleÀangle distribution function, and all kinds of three-atom configura- 4 tions must be taken into account in its description. Classifying He3 as either equilateral or linear or any other particular shape, as was done in the past, is not sensible, because in this case the intuitive notion of equilibrium structure is ill defined. Our results could help the interpretation of future experiments aimed at measuring the geometrical properties of the helium trimer. ’ INTRODUCTION candidate for the Efimov effect, first discussed in nuclear physics. 1 Weakly bound van der Waals noble gases clusters in the last The recent paper of Kolganova et al. provides a nice review of the literature of this field of research.
    [Show full text]
  • Fantasy Versus Reality in Fragment-Based Quantum Chemistry
    The Journal PERSPECTIVE of Chemical Physics scitation.org/journal/jcp Fantasy versus reality in fragment-based quantum chemistry Cite as: J. Chem. Phys. 151, 170901 (2019); doi: 10.1063/1.5126216 Submitted: 31 August 2019 • Accepted: 6 October 2019 • Published Online: 4 November 2019 John M. Herberta) AFFILIATIONS Department of Chemistry and Biochemistry, The Ohio State University, Columbus, Ohio 43210, USA a)[email protected] ABSTRACT Since the introduction of the fragment molecular orbital method 20 years ago, fragment-based approaches have occupied a small but growing niche in quantum chemistry. These methods decompose a large molecular system into subsystems small enough to be amenable to electronic structure calculations, following which the subsystem information is reassembled in order to approximate an otherwise intractable supersys- tem calculation. Fragmentation sidesteps the steep rise (with respect to system size) in the cost of ab initio calculations, replacing it with a distributed cost across numerous computer processors. Such methods are attractive, in part, because they are easily parallelizable and there- fore readily amenable to exascale computing. As such, there has been hope that distributed computing might offer the proverbial “free lunch” in quantum chemistry, with the entrée being high-level calculations on very large systems. While fragment-based quantum chemistry can count many success stories, there also exists a seedy underbelly of rarely acknowledged problems. As these methods begin to mature, it is time to have a serious conversation about what they can and cannot be expected to accomplish in the near future. Both successes and challenges are highlighted in this Perspective.
    [Show full text]
  • Few-Body Approach to Diffraction of Small Helium Clusters by Nanostructures
    Few-body approach to diffraction of small helium clusters by nanostructures1 Gerhard C. Hegerfeldt2 Institut f¨ur Theoretische Physik, Universit¨at G¨ottingen Bunsenstr. 9, 37073 G¨ottingen, Germany and Thorsten K¨ohler3 Max-Planck-Institut f¨ur Str¨omungsforschung Bunsenstr. 10, D-37073 G¨ottingen, Germany Abstract We use few-body methods to investigate the diffraction of weakly bound systems by a transmission grating. For helium dimers, He2, we obtain explicit expressions for the transition amplitude in the elastic channel. 1 1. Introduction In recent years typical optics experiments have been carried over to atoms, among them diffraction by double slits [1] and by transmission gratings which were produced by nanostructure techniques [2, 3]. The usual wave-theoretical methods of classical optics (Huygens, Kirchhoff) seem to give excellent descriptions of these experiments [4] so that apparently not much more than a good textbook on classical optics seems to be needed. This simple picture, however, has changed. Recently Sch¨ollkopf and Toennies [2, 5, 6] have performed impressive diffraction experiments with helium dimers and helium clusters consisting of up to 26 atoms. A typical diffraction pattern arXiv:quant-ph/9809031v1 11 Sep 1998 is shown in Fig. 1. The helium dimer He2, discovered a few years ago [8, 2], has an extremely low binding energy of −0.11 µeV [7], with no excited states. The binding energy is much smaller than the incident kinetic energy of typical experiments. Its diameter is estimated to be about 6 nm [9]. Present day slit widths are as low as 50 nm and a further reduction is expected.
    [Show full text]
  • Multielectron Effects in Strong Field Processes in Molecules
    Multielectron effects in strong field processes in molecules by Yuqing Xia B.A., University of Science and Technology of China, 2010 M.S., University of Colorado at Boulder, 2013 A thesis submitted to the Faculty of the Graduate School of the University of Colorado in partial fulfillment of the requirements for the degree of Doctor of Philosophy Department of Physics 2016 This thesis entitled: Multielectron effects in strong field processes in molecules written by Yuqing Xia has been approved for the Department of Physics Prof. Agnieszka Jaro´n-Becker Prof. Andreas Becker Date The final copy of this thesis has been examined by the signatories, and we find that both the content and the form meet acceptable presentation standards of scholarly work in the above mentioned discipline. iii Xia, Yuqing (University of Colorado at Boulder) Multielectron effects in strong field processes in molecules Thesis directed by Prof. Agnieszka Jaro´n-Becker Laser technology has experienced a rapid evolution in available intensities, frequencies, and pulse durations over the last three decades. Many new laser induced phenomena in atoms have been discovered, such as multiphoton ionization, above-threshold ionization, high-order harmonic generation etc. For the interaction with atoms, usually only one electron in the outermost shell is assumed to be active (called single-active-electron approximation) while all other electrons are considered to remain frozen in their initial states. Due to the extra degrees of freedom (vibration and rotation) and the more complex structures, the interaction of molecules with intense laser pulses reveals many new features. Recent experiments have indicated that electrons from inner valence orbitals of molecules can have significant contributions to ionization and high harmonic generation.
    [Show full text]
  • Table of Contents (Print)
    PERIODICALS PHYSICAL REVIEW A Postmaster send address changes to: For editorial and subscription correspondence, American Institute of Physics please see inside front cover Suite 1NO1 (ISSN: 1050-2947) 2 Huntington Quadrangle Melville, NY 11747-4502 THIRD SERIES, VOLUME 69, NUMBER 6 CONTENTS JUNE 2004 RAPID COMMUNICATIONS Atomic and molecular collisions and interactions − Observation of interference effects in ejected electrons from 16.0-keV e -SF6 collisions (4 pages) .......... 060701(R) S. Mondal and R. Shanker Photon, electron, atom, and molecule interactions with solids and surfaces Ion-induced low-energy electron diffraction (4 pages) .............................................. 060901(R) T. Bernhard, Z. L. Fang, and H. Winter Atomic and molecular processes in external fields Measurement of 129Xe-Cs binary spin-exchange rate coefficient (4 pages) .............................. 061401(R) Yuan-Yu Jau, Nicholas N. Kuzma, and William Happer Matter waves Self-energy and critical temperature of weakly interacting bosons (4 pages) ............................ 061601(R) Sascha Ledowski, Nils Hasselmann, and Peter Kopietz Quantum optics, physics of lasers, nonlinear optics Scattering of dark-state polaritons in optical lattices and quantum phase gate for photons (4 pages) ......... 061801(R) M. Mašalas and M. Fleischhauer Dynamic optical bistability in resonantly enhanced Raman generation (4 pages) ......................... 061802(R) I. Novikova, A. S. Zibrov, D. F. Phillips, A. André, and R. L. Walsworth Temporal characterization of ultrashort x-ray pulses using x-ray anomalous transmission (4 pages) .......... 061803(R) A. Nazarkin, A. Morak, I. Uschmann, E. Förster, and R. Sauerbrey ARTICLES Fundamental concepts Nonperturbative approach to Casimir interactions in periodic geometries (18 pages) ...................... 062101 Rauno Büscher and Thorsten Emig Correction to the Casimir force due to the anomalous skin effect (12 pages) ...........................
    [Show full text]
  • Theoretical Studies of Van Der Waals Clusters
    Durham E-Theses Theoretical studies of Van der Waals clusters Bryan, Robert How to cite: Bryan, Robert (1997) Theoretical studies of Van der Waals clusters, Durham theses, Durham University. Available at Durham E-Theses Online: http://etheses.dur.ac.uk/4712/ Use policy The full-text may be used and/or reproduced, and given to third parties in any format or medium, without prior permission or charge, for personal research or study, educational, or not-for-prot purposes provided that: • a full bibliographic reference is made to the original source • a link is made to the metadata record in Durham E-Theses • the full-text is not changed in any way The full-text must not be sold in any format or medium without the formal permission of the copyright holders. Please consult the full Durham E-Theses policy for further details. Academic Support Oce, Durham University, University Oce, Old Elvet, Durham DH1 3HP e-mail: [email protected] Tel: +44 0191 334 6107 http://etheses.dur.ac.uk Theoretical Studies of Van der Waals Clusters Robert Bryan Ph.D Thesis Chemistry Department University of Durham November 1997 The copyright of this thesis rests with the author. No quotation from it should be published without the written consent of the author and information derived from it should be acknowledged. f I FEB m Abstract of Ph.D thesis "Theoretical Studies of Van der Waals Clusters" Robert Bryan, Durham University, November 1997 The vibrational energy levels of various rare gas trimers, Ar3, Ne3, He3, Ar2Ne and Ne2Ar, have been calculated using a coupled channel approach.
    [Show full text]
  • A Theoretical Study of Atomic Trimers in the Critical Stability Region
    A Theoretical Study of Atomic Trimers in the Critical Stability Region MOSES SALCI Doctoral Thesis in Physics at Stockholm University, Sweden 2006 A Theoretical Study of Atomic Trimers in the Critical Stability Region Moses Salci Thesis for the Degree of Doctor in Philosophy in Physics Department of Physics Stockholm University SE-106 91 Stockholm Sweden Cover: The Borromean rings with wire, are taken from: http://www.popmath.org.uk/sculpmath/pagesm/borings.html c Moses Salci 2006 (pp, 1-56) Universitetsservice US-AB, Stockholm ISBN 91-7155-336-3 pp, 1-56 Abstract When studying the structure formation and fragmentation of complex atomic and nuclear systems it is preferable to start with simple systems where all details can be explored. Some of the knowledge gained from studies of atomic dimers can be generalised to more complex systems. Adding a third atom to an atomic dimer gives a first chance to study how the binding between two atoms is affected by a third. Few-body physics is an intermediate area which helps us to understand some but not all phenomena in many-body physics. Very weakly bound, spatially very extended quantum systems with a wave function reaching far beyond the classical forbidden region and with low angular momentum are characterized as halo systems. These unusual quantum systems, first discovered in nuclear physics may also exist in systems of neutral atoms. Since the first clear theoretical prediction in 1977, of a halo system possessing an Efimov state, manifested in the excited state of the bosonic van der Waals he- 4 lium trimer 2He3, small helium and different spin-polarised halo hydrogen clusters and their corresponding isotopologues have been intensively studied the last three decades.
    [Show full text]
  • Examination of 4He Droplets and Droplets Containing Impurities at Zero Kelvin Using a Density Functional Approach
    University of Tennessee, Knoxville TRACE: Tennessee Research and Creative Exchange Masters Theses Graduate School 8-2011 Examination of 4He droplets and droplets containing impurities at zero Kelvin using a density functional approach Ellen Brown [email protected] Follow this and additional works at: https://trace.tennessee.edu/utk_gradthes Part of the Physical Chemistry Commons Recommended Citation Brown, Ellen, "Examination of 4He droplets and droplets containing impurities at zero Kelvin using a density functional approach. " Master's Thesis, University of Tennessee, 2011. https://trace.tennessee.edu/utk_gradthes/951 This Thesis is brought to you for free and open access by the Graduate School at TRACE: Tennessee Research and Creative Exchange. It has been accepted for inclusion in Masters Theses by an authorized administrator of TRACE: Tennessee Research and Creative Exchange. For more information, please contact [email protected]. To the Graduate Council: I am submitting herewith a thesis written by Ellen Brown entitled "Examination of 4He droplets and droplets containing impurities at zero Kelvin using a density functional approach." I have examined the final electronic copy of this thesis for form and content and recommend that it be accepted in partial fulfillment of the equirr ements for the degree of Master of Science, with a major in Chemistry. Robert J. Hinde, Major Professor We have read this thesis and recommend its acceptance: Robert J. Harrison, Jon P. Camden Accepted for the Council: Carolyn R. Hodges Vice Provost and Dean of the Graduate School (Original signatures are on file with official studentecor r ds.) To the Graduate Council: I am submitting herewith a thesis written by Ellen Cofer Brown entitled ―Examination of 4He droplets and droplets containing impurities at zero Kelvin using a density functional approach.‖ I have examined the final electronic copy of this thesis for form and content and recommend that it be accepted in partial fulfillment of the requirements for the degree of Master of Science, with a major in Chemistry.
    [Show full text]
  • Interatomic Coulombic Decay Widths of Helium Trimer: Ab Initio Calculations Přemysl Kolorenč and Nicolas Sisourat
    Interatomic Coulombic decay widths of helium trimer: Ab initio calculations Přemysl Kolorenč and Nicolas Sisourat Citation: The Journal of Chemical Physics 143, 224310 (2015); doi: 10.1063/1.4936897 View online: http://dx.doi.org/10.1063/1.4936897 View Table of Contents: http://scitation.aip.org/content/aip/journal/jcp/143/22?ver=pdfcov Published by the AIP Publishing Articles you may be interested in Ab initio lifetimes in the interatomic Coulombic decay of neon clusters computed with propagators J. Chem. Phys. 126, 164110 (2007); 10.1063/1.2723117 Calculation of interatomic decay widths of vacancy states delocalized due to inversion symmetry J. Chem. Phys. 125, 094107 (2006); 10.1063/1.2244567 Ab initio investigation of the autoionization process Ar * ( 4 s P 2 3 , P 0 3 ) + Hg → ( Ar – Hg ) + + e − : Potential energy curves and autoionization widths, ionization cross sections, and electron energy spectra J. Chem. Phys. 122, 184309 (2005); 10.1063/1.1891666 The effect of intermolecular interactions on the electric properties of helium and argon. I. Ab initio calculation of the interaction induced polarizability and hyperpolarizability in He 2 and Ar 2 J. Chem. Phys. 111, 10099 (1999); 10.1063/1.480361 An accurate potential energy curve for helium based on ab initio calculations J. Chem. Phys. 107, 914 (1997); 10.1063/1.474444 This article is copyrighted as indicated in the article. Reuse of AIP content is subject to the terms at: http://scitation.aip.org/termsconditions. Downloaded to IP: 93.99.226.1 On: Wed, 09 Dec 2015 18:14:27 THE
    [Show full text]
  • PUBLICATIONS of KRZYSZTOF SZALEWICZ 1. G. Chalasinski, B. Jeziorski, and K. Szalewicz “On the Convergence Properties of the Ra
    PUBLICATIONS OF KRZYSZTOF SZALEWICZ 1. G. Chalasinski, B. Jeziorski, and K. Szalewicz “On the Convergence Properties of the Rayleigh- Schr¨odinger and Hirschfelder-Silbey Perturbation Expansions for Molecular Interaction Ener- gies”, Int. J. Quantum Chem. 11, 247–257 (1977). 2. G. Chalasinski, B. Jeziorski, J. Andzelm, and K. Szalewicz “On the Multipole Structure of Exchange Dispersion Energy in the Interaction of Two Helium Atoms”, Mol. Phys. 33, 971–977 (1977). 3. B. Jeziorski, K. Szalewicz, and G. Chalasinski “Symmetry Forcing and Convergence Properties of Perturbation Expansions for Molecular Interaction Energies”, Int. J. Quantum Chem. 14, 271–287 (1978). 4. B. Jeziorski, K. Szalewicz, and M. Jaszunski “Pade Approximants and the Convergence Problem in the Perturbation Theory of Intermolecular Interactions”, Chem. Phys. Lett. 61, 391–395 (1979). 5. K. Szalewicz, L. Adamowicz, and A.J. Sadlej “Molecular Electric Polarizabilities. CI and Ex- plicitly Correlated Electric-Field-Variant Functions. Calculation of the Polarizability of H2”, Chem. Phys. Lett. 61, 548–552 (1979). 6. B. Jeziorski and K. Szalewicz “High-Accuracy Compton Profile of Molecular Hydrogen from Explicitly Correlated Gaussian Wave Function”, Phys. Rev. A 19, 2360–2365 (1979). 7. K. Szalewicz and B. Jeziorski “Symmetry-Adapted Double-Perturbation Analysis of Intramolec- ular Correlation Effects in Weak Intermolecular Interactions”, Mol. Phys. 38, 191–208 (1979). 8. G. Chalasinski and K. Szalewicz “Degenerate Symmetry-Adapted Perturbation Theory. Con- + vergence Properties of Perturbation Expansions for Excited States of H2 Ion”, Int. J. Quantum Chem. 18, 1071–1089 (1980). 9. B. Jeziorski, W.A. Schwalm, and K. Szalewicz “Analytic Continuation in Exchange Perturbation Theory”, J. Chem.
    [Show full text]
  • Fritz-Haber-Institut Der Max-Planck-Gesellschaft Berlin
    Fritz-Haber-Institut der Max-Planck-Gesellschaft Berlin 19th Meeting of the Fachbeirat Berlin, November 28th – 30th, 2017 Fritz-Haber-Institut der Max-Planck-Gesellschaft Berlin 19th Meeting of the Fachbeirat Berlin, November 28th – 30th, 2017 Reports Members of the Fachbeirat 2017 Prof. Dr. Roberto Car Prof. Dr. Hans-Peter Steinrück Princeton University Universität Erlangen-Nürnberg Department of Chemistry Physikalische Chemie II Frick Laboratory, 153 Egerlandstr. 3 Princeton, NJ 08544-1009 91058 Erlangen USA Germany +1 609-258-2534 +49 9131 85-27343 [email protected] [email protected] Prof. Dr. Tony Heinz Prof. Dr. Wataru Ueda Columbia University Kanagawa University Departments of Physics and Electrical Department of Material and Life Chemistry Engineering Faculty of Engineering 500 West 120th St. 3-27-1, Rokkakubashi, Kanagawa-ku New York, NY 10027 Yokohama, 221-8686 USA Japan +1 212 854 6564 +81-45-481-5661 [email protected] [email protected] Prof. Dr. Manfred Kappes Prof. Dr. Evan R. Williams Karlsruhe Institut für Technologie (KIT) University of California, Berkeley Institut für Physikalische Chemie Department of Chemistry Fritz-Haber-Weg 2 B84 Hildebrand Hall 76131 Karlsruhe Berkeley, CA 94720-1460 Germany USA +49 721 608-42094 +1 510-643-7161 [email protected] [email protected] Prof. Dr. Maki Kawai Prof. Dr. Weitao Yang Institute for Molecular Science Duke University 38 Nishigo-Naka, Myodaiji, Department of Chemistry Okazaki, 444-8585 5310 French Family Science Center Japan Durham, NC 27708-0346 +81-564-55-7103 USA [email protected] +1 919 660- 1562 [email protected] Prof.
    [Show full text]
  • Qunatum Halo States in Helium Tetramers
    Qunatum Halo States in Helium Tetramers Petar Stipanović,∗,y Leandra Vranješ Markić,y and Jordi Boronatz Faculty of Science, University of Split, Ruđera Boškovića 33, HR-21000 Split, Croatia, and Departament de Física, Campus Nord B4-B5, Universitat Politècnica de Catalunya, E-08034 Barcelona, Spain E-mail: [email protected] ∗To whom correspondence should be addressed yFaculty of Science, University of Split, Ruđera Boškovića 33, HR-21000 Split, Croatia zDepartament de Física, Campus Nord B4-B5, Universitat Politècnica de Catalunya, E-08034 Barcelona, Spain 1 Abstract Universality of quantum halo states enables comparison of systems from different fields of physics, as demonstrated in two- and three-body clusters. In the present work, we studied weakly-bound helium tetramers in order to test whether some of these four-body realistic systems qualify as halos. Their ground-state binding energies and structural properties were thoroughly estimated using the diffusion Monte Carlo method with pure estimators. Helium tetramer properties proved to be less sensitive on the potential model than previously evaluated trimer properties. We predict the 4 3 4 4 3 existence of the realistic four-body halo He2 He2, while He4 and He3 He are close to the border and thus can be used as prototypes of quasi-halo systems. Our results could be tested by experimental determination of tetramers’ structural properties, using a similar setup to the one developed for the study of helium trimers. Keywords halo states, tetramers, helium clusters, quantum Monte Carlo Introduction Quantum mechanics predicts universal features of weakly bound and spatially extended few- body systems. The Efimov effect1 in the quantum three-body problem is probably one of the most famous.
    [Show full text]