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Computational Quantum Chemistry Page 1 of 1 COMPUTATIONAL QUANTUM CHEMISTRY computational quantum chemistry Page 1 of 1 COMPUTATIONAL QUANTUM CHEMISTRY This web page includes information on research carried out in the Basic Energy Sciences section of the Chemical Technology Divsion on the development of quantum chemical methods for computational thermochemistry and the application of quantum chemical methods to problems in material chemistry and chemical sciences. Computational thermochemisty (Gaussian-2 theory, density functional theory) Molecular sieve materials Diamond thin-film growth Lithium polymer electrolytes QCf^PIX/POl Long-range electron transfer *"» "^ NOx reactions QQJ 2 k J997 For more information contact Larry Curtiss f\ e-mail: [email protected] tmwm t TER http://www.cmt.anl.gov/mcp/qc.htm 8/22/97 DISCLAIMER This report was prepared as an account of work sponsored by an agency of the United States Government Neither the United States Government nor any agency thereof, nor any of their employees, makes any warranty, express or implied, or assumes any legal liability or responsibility for the accuracy, completeness, or use- fulness of any information, apparatus, product, or process disclosed, or represents that its use would not infringe privately owned rights. Reference herein to any spe- cific commercial product, process, or service by trade name, trademark, manufac- turer, or otherwise does not necessarily constitute or imply its endorsement, recom- mendation, or favoring by the United States Government or any agency thereof. The views and opinions of authors expressed herein do not necessarily state or reflect those of the United States Government or any agency thereof. DISCLAIMER Portions of this document may be illegible electronic image products. Images are produced from the best available original document. g2theory.htm at www.cmt.anl.gov Page 1 of 1 GAUSSIAN-2 (G2) THEORY Gaussian-2 theory is a composite technique in which a sequence of well-defined ab initio molecular orbital calculations is performed to arrive at a total energy of a given molecular species.1 Geometries are determined using second-order Moller-Plesset perturbation theory. Correlation level calculations are done using Moller-Plesset perturbation theory up to fourth-order and with quadratic configuration interaction. Large basis sets, including multiple sets of polarization functions, are used in the correlation calculations. A series of additivity approximations makes the technique fairly widely applicable. G2 theory was originally tested on a total of 125 reaction energies, chosen because they have well-established experimental values. The test set has been expanded to include larger, more diverse molecules with enthalpies of formation at 298 K being used for comparison between experiment and theory.2 This set, referred to as the "G2 neutral test set," includes the 55 molecules whose atomization energies were used to test G2 theory and 93 new molecules. Data for this test set and a list of references are given in the web page. • Bibliography of G2 Papers • Bibliography of Related Papers • G2 Neutral Test Set Energies • G2 Neutral Test Set Geometries • Database of G2 Energies 1. "Gaussian-2 theory for molecular energies of first- and second-row compound" L.A. Curtiss, K. Raghavachari, G. W. Trucks, and J. A. Pople, Journal of Chemical Physics 94, 7221 (1991). 2. "Assessment of Gaussian-2 and Density Functional Methods for the Computation of Enthalpies of Formation" L. A. Curtiss, K. Raghavachari, P. C. Redfern, and J. A. Pople, Journal of Chemical Physics 106, 1063 (1997). http://www.cmt.anl.gov/mcp/g2theory.htm 9/8/97 G2BIB.HTM at www.cmt.anl.gov Page 1 of 1 This bibliography lists publications on G2 theory and variants of G2 theory. Gaussian-2 Theory for Molecular Energies of First- and Second-Row Compounds" L. A. Curtiss, K. Raghavachari, G. W. Trucks, and J. A. Pople, Journal of Chemical Physics 94, 7221 (1991). "Validity of Additivity Approximations Used in Gaussian-2 Theory" L. A. Curtiss, J. E. Carpenter, K. Raghavachari, and J. A. Pople, Journal of Chemical Physics 96, 9030 (1992). "GAUSSIAN-2 Theory Using Reduced Moller-Plesset Orders" L. A. Curtiss, K. Raghavachari, and J. A. Pople, Journal of Chemical Physics 98, 1293 (1993). "Gaussian-2 Theory: Use of Higher Level Correlation Methods, Quadratic Configuration Interaction Geometries, and Second-Order Moller-Plesset Zero-Point Energies" L. A. Curtiss, K. Raghavachari, and J. A. Pople, Journal of Chemical Physics 103,4192 (1995). "Extension of Gaussian-2 Theory to Molecules Containing Third-Row Atoms Ga-Kr" L. A. Curtiss, M. P. McGrath, J.-P. Blaudeau, N. E. Davis,and Robert Binning, Journal of Chemical Physics 103, 6104 (1995). "Gaussian-2 Theory: Reduced Basis Set Requirements" L. A. Curtiss, P. C. Redfern, B. J. Smith, L. Radom, Journal of Chemical Physics 104, 5148 (1996). "Assessment of Gaussian-2 and Density Functional Methods for the Computation of Enthalpies of Formation" L. A. Curtiss, K. Raghavachari, P. C. Redfern, and J. A. Pople, Journal of Chemical Physics 106, 1063 (1997). "Accurate Thermochemistry for Larger Molecules: Gaussian-2 Theory with Bond Separation Energies" K. Raghavachari, B. B. Stefanov, and L. A. Curtiss, Journal of Chemical Physics 106, 6764-6767 (1997). "Investigation of the Use of B3LYP Zero-point Energies and Geometries in the Calculation of Enthlapies of Formation" L. A. Curtiss, K. Raghavachari, P. C. Redfern, and J. A. Pople, Chemical Physics Letters 270,419 (1997). "Assessment of Modified GAUSSIAN-2 (G2) and Density Functional Theories for Molecules Containing Third-Row Atoms Ga -Kr" P. C. Redfern, L. A. Curtiss, and J.-P. Blaudeau, Journal of Physical Chemistry, in press. "Evaluation of Bond Energies to Chemical Accuracy by Quantum Chemical Techniques" K. Ragavachari and L. A. Curtiss, in Modern Electronic Structure Theory, edited by D. R. Yarkony (World Scientific Press, Singapore, 1995) pp. 991-1021. "Calculation of Accurate Bond Energies, Electron Affinities, and Ionization Energies" L. A. Curtiss and K. Raghavachari, in Quantum Mechanical Electronic Structure Calculations with Chemical Accuracy: Understanding Chemical Reactivity, edited by S. R. Langhoff (Kluwer Academic Press, Netherlands, 1995) pp. 139-171. http://www.cmt.anl.gov/mcp/G2BJJB.HTM 9/8/97 G2 Test Set Energies Page 1 of 1 V G2 Neutral Test Set Energies Reference: Assessment of Gaussian-2 and Density Functional Methods for the Computation of Enthalpies of Formation, L. A. Curtiss, K. Raghavachari, P. C. Redfern, and J. A. Pople, Journal of Chemical Physics, 106, 1063 (1997). G2, G2(MP2), G2(MP2,SVP) • Ee energies, Eo energies, H298 energies • AHf (0 K). AH/Y298 K) • Deviation with experiment • Atom energies Density functional theory: SVWN, B-P86, B-PW91, B-LYP, B3-P86, B3-PW91, B3-LYP • AH/fO K). AH/Y298 K) • Deviation with experiment http://www.cmt.anl.gov/mcp/G2set.HTM 9/8/97 G2 geometries Page 1 of 5 G2 Neutral Test Set Geometries This page contains MP2(full)/6-31G* geometries for the 148 neutral molecules in the G2 test set. Each entry contains a model of the molecule which can be rotated. The geometries are also available as a single file by anonymous FTP from axp.cmt.anl.gov. The file is located in the directory g2testsets. [Reference: L. A. Curtiss, K. Raghavachari, P. C. Redfern, and J. A. Pople, J. Chem. Phys. Vol. 106 1063 (1997)] Molecule JH (Lithium hydride) BeH CH CH, CH, NH NHc NHc OH OHC FH SiH, PHc PH. SHc CIH LiF CN http://www.cmt.anl.gov/mcp/g2geoma.htm 9/8/97 G2 geometries Page 2 of 5 HCN CO HCO H2CO H2NNH: NO HOOH >Or Nac Sl2 E2 NJaCI SiO SC SO CIO FCI HOCI SO. BFc COS JOFr SiF, SiCL UNO http://www.cmt.anl.gov/mcp/g2geoma.htm 9/8/97 G2 geometries Page 3 of 5 UNI--: CIFc c2ci4 CFoCN CHoCCH (propyne) CH2=C=CH2 (aliene) (cvclopropene) CH3CH=CH2 (proovlene) 1 C3H6 (cyclopropane ) C3H8 (propane) CHoCHCHCHo (butadiene) O,H6 (2-butvne) (methylene cvciopropane) (bicyclobutane) C/[H6 (cyclobutene) C^Hg (cyclobutane) (isobutene) (trans butane) (isobutane) C5H8 (spiropentane) (benzene) CHF, (methylamine) oCN (methyl cyanide) )H3NO2 (nitromethane) QNQ (methyl nitrite) (methyl silane) HCOOH (formic acid) HCOOCHo (methyl formate) /H0CONH0 (acetamide) (aziridine) NCCN (cyanogen) http://www.cmt.anl.gov/mcp/g2geoma.htm 9/8/97 G2 geometries Page 4 of 5 CHoCHoNHo (trans ethvlamine) CHoCO (ketene) 021-1^0 (oxirane) CHQCHO (acetaldehvde) HCOCOH (qlvoxal) H3CH0OH (ethanol) (dimethvlether) (thiirane) (CH3)2SQ (dimethyl sulfoxide) C2H5SH (ethanethioi) )H3SCH3 (dimethyl sulfide) CH2=CHF (vinyl fluoride) (ethyl chloride) 'Ho=CHCI (vinyl chloride) H2=CHCN (acrvlonitrile) (acetone) IHQCOOH (acetic acid) (acetvl fluoride) (acetvl chloride) :H3CH2CH2CI (propyl chloride) (CH3)2CHOH (isopropanol) CoH5OCH3 (methyl ethyl ether) (trimethylamine) )4id40iluran) (thiophene) (pyrrole) (pyridine) D2 HS CCH )H30 CS (i )H3CH2O (2 (CH3)2CH (^A' CH3)3C (t-butvl radical) http://www.cmt.anl.gov/mcp/g2geoma.htm 9/8/97 G2 geometries Page 5 of 5 http://www.cmt.anl.gov/mcp/g2geoma.htm 9/8/97 Molecular Sieve Materk Page 1 of 2 S. A. Zygmunt, L. A. Curtiss, and L. E. Iton Argonne National Laboratory This theoretical research program seeks to better understand chemical reactions arising from acid catalysis in a family of catalytic materials called zeolites. Zeolites are aluminosilicates which have a very porous structure consisting of cavities and channels through which molecules of the right size and shape may readily diffuse. Below is a wireframe representation of the structure of the zeolite ZSM-5, where the tetrahedral (silicon or aluminum) atoms sit at the vertices and the red wires represent Si-O-Si or Si-O-Al linkages. The dotted blue lines show the boundaries of the unit cells. The unique and useful catalytic properties of zeolites result from the presence of Bronsted acid sites in the interior. Where an aluminum atom replaces a silicon atom in the zeolite framework, a charge-balancing cation is required to preserve overall charge neutrality.
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