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Information to Users INFORMATION TO USERS This manuscript has been reproduced from the microfilm master. UMI films the text directly from the original or copy submitted. Thus, some thesis and dissertation copies are in typewriter face, while others may be from any type o f computer printer. The quality of this reproduction is dependent upon the quality of the copy subm itted. Broken or indistinct print, colored or poor quality illustrations and photographs, print bleedthrough, substandard margins, and improper alignment can adversely affect reproduction. In the unlikely event that the author did not send UMI a complete manuscript and there are missing pages, these will be noted. Also, if unauthorized copyright material had to be removed, a note will indicate the deletion. Oversize materials (e.g., maps, drawings, charts) are reproduced by sectioning the original, beginning at the upper left-hand comer and continuing from left to right in equal sections with small overlaps. Each original is also photographed in one exposure and is included in reduced form at the back o f the book. Photographs included in the original manuscript have been reproduced xerographically in this copy. Higher quality 6” x 9” black and white photographic prints are available for any photographs or illustrations appearing in this copy for an additional charge. Contact UMI directly to order. UMI A Bell & Howell Information Company 300 North Zed) Road, Ann Arbor MI 48106-1346 USA 313/761-4700 800/521-0600 Spin-Orbit Graphical Unitary Group Approach Configuration Interaction and Applications to Uranium Compounds DISSERTATION Presented in Partial Fulfillment of the Requirements for the Degree Doctor of Philosophy in the Graduate School of The Ohio State University By Zhiyong Zhang, M. S. ***** The Ohio State University 1998 Dissertation Committee: Approved by Professor Russell M. Pitzer, Adviser / ; Professor Anil K. Pradhan Adviser Professor Emeritus Isaiah Shavitt G raduate Program in Chemical Phvsics UMI Number: 9911295 UMI Microform 9911295 Copyright 1999, by UMI Company. All rights reserved. This microform edition is protected against unauthorized copying under Title 17, United States Code. UMI 300 North Zeeb Road Ann Arbor, MI 48103 ABSTRACT In this work we implemented the Graphical Unitary Group Approach (GL’GA) based spin-orbit configuration interaction (Cl) programs in a new release of the COLUMBUS programs. .Ab initio spin-orbit Cl calculations on several uranium- containing compounds. U0|'^, UOgOH^ and U(BH 4 )4 , were carried out using rela- tivistic effective core potentials and correlation consistent basis sets. Potential curves of the ground state, Ig 3crj), and several low-lying excited- states, Ig (^Ag. 3(ril(5i), 2g and 3g (^Ag, 3<r„là'i, and ^$g, 3a„loi), and 4g (^$g, 3cr^lcj|j), of UQo'*' were obtained at the spin-orbit Cl level. .All 24 valence electrons were correlated by single and double excitations to all the virtual orbitals. Symmetric- stretch frequencies of the ground and low-lying excited states were obtained. The transition energies to the low-lying excited states were calculated and compared with experimental single-crystal CsgUOgCU values. It is found that, due to the strong spin- orbit effects, multireference (3cr„l(J^, 3cr^l(^l) Cl calculations are needed for most of the excited states. The calculated transition energies from the multireference cal­ culations agree very well with single-crystal experiments. It is found that the first excited state is linear and the Renner-Teller splitting is very small. The first ungerade state, accessible by electric-dipole-allowed transitions from the first excited state, was found to be from the 3crjl(i^ configuration and the calculated transition energy from ii the first excited state to the first ungerade state agrees reasonably with experiment. UOgOH^. a very simple model of complexion in solutions, was studied also. The ground- and the first excited-state geometries were optimized at the spin-orbit Cl level. The calculated vertical transition energ}' at the ground-state geometry agrees well with the experimental values but the calculated adiabatic transition energy is only about half of the experimental value. In the ground state, the interaction be­ tween and 0H“ is strong and the optimized geometry is bent by nearly 10°. In the excited state at the ground-state geometry, one electron is transferred from an orbital with both L'Oo^ and OH" character to a U /-like orbital. In the ex­ cited state at the optimized excited-state geometry, one electron is transferred from an OH~-like orbital to an orbital on UO^^. and there is little additional interaction. We also carried out calculations on which has been studied extensively by spectroscopy and which is one of the few uranium compounds to form molecular cr\'stals. .A.11 electrons with substantial uranium 5/ character are correlated. The Cl reference space included all the p configurations. The ground state was found to be E in Tj symmetry and all electronic-dipole-allowed /- / transitions from the ground state were obtained. The calculated energies agree reasonably well with the experimental values and crystal-field assignments. Ill Dedicated to Xiaojing and Ningv'uan IV ACKNOWLEDGMENTS There are many people I would like to express my heart-felt thanks, but among them I can name only a few here. I thank Professor Zhenyi Wen of Northwest Univer­ sity in China for initiating me into the field of Quantum Chemistry and for preparing for the unitary group approach related work. I thank Dr. Satoshi Vabushita of Japan, on whose work the current implementation of spin-orbit GUG.A. Cl is largely based. I thank Dr. Larry Curtiss of Argonne National Lab for providing me with the funding for my GRA appointment during the last year of my graduate study. I thank Dr. Isaiah Shavitt of Ohio State for many stimulating discusions. Most of all I would like to thank Dr. Russell M. Pitzer. my research advisor, for his inspiring guidance and incredible patience with me, and for his assistance with my personal matters. What 1 have learned from his character and rigorous scientific style will certainly benefit me for many years to come. 1 also want to take this opportunity to thank the faculty for the stimulating re­ search environment. 1 thank many colleagues for their friendship and help, especially Jun Li, Troy Wu and former and current Pitzer group students: Ke Zhao, Jean Blaudeau, Scott Brozell and Spiridoula Matsika. I owe everything to my family. My most valuable asset is the everlasting love and support of my family. Particularly I thank my wife, Xiaojing Shi, for her love, for taking most of the responsibility of taking care of our son. for her unrelenting support for and trust in me even during her struggle with her pain. VI VITA March 10, 1966 ...................................................... Born - Hebei. China 1985 ............................................................................B. S. - Hebei University, Baoding, C hina 1988 ............................................................................M. S. - Northwest University. Xian. C hina 1995 ............................................................................M. S. (Chemical Physics) - Ohio State U niversity 1998 ............................................................................M. S. - (Computer and Information Sci­ ence) Ohio State University 1992-1998 ................................................................Graduate School Fellowship, Teach­ ing Associate and Research .Associate. Ohio State Universitv PUBLICATIONS FIELDS OF STUDY Major Field: Chemical Physics Studies in Theoretical Chemistrv: Professor Russell M. Pitzer Vll TABLE OF CONTENTS Page A b s tra c t ..................................................................................................................................... ü D edication .................................................................................................................................. iv Acknowledgments ................................................................................................................... v \ ' i t a ............................................................................................................................................ vii List of Tables ........................................................................................................................... x List of Figures ....................................................................................................................... xii Chapters: 1. Introduction ..................................................................................................................... 1 2. Spin-O rbit GUGA CI P ro g ra m s ............................................................................... 11 2.1 Review of Graphical Unitary Group Approach ...................................... 11 2.2 The Spin-Orbit Interaction in the Graphical Unitary Group Approach 17 2.3 Spin-Orbit GUGA Cl: Implementation and Performance ................. 29 3. Theoretical Calculation on Uranyl Ion U O ^^ ..................................................... 43 3.1 Background ........................................................................................................ 43 3.2 Computational Details .................................................................................... 54 3.3 Results and Discussion .................................................................................... 57 via 4. Calculation on Uranyl
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