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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 of computer printer. The quality of this reproduction is dependent upon the quality of the copy submitted. 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 corner 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 of 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. University Microfilms International A Bell & Howell Information Company 300 North Zeeb Road, Ann Arbor, Ml 48106-1346 USA 313/761-4700 800/521-0600 Order Number 9211227 Application of multireference-based correlation methods to the study of weak bonding interactions Stahlberg, Eric Alan, Ph.D. The Ohio State University, 1991 UMI 300 N. Zeeb Rd. Ann Arbor, MI 48106 Application of Multireference Based Correlation Methods to the Study of Weak Bonding Interactions DISSERTATION Presented in Partial Fulfillment of the Requirements for the Degree Doctor of Philosophy in the Graduate School of The Ohio State University By Eric Alan Stahlberg, B.A. The Ohio State University 1991 Dissertation Committee: Approved by Isaiah Shavitt Bruce E. Bursten Russell M. Pitzer Isaiah Shavitt Department of Chemistry To Mary 11 ACKNOWLEDGEMENTS I wish to express my sincere gratitude to Dr. Isaiah Shavitt for his instruc­ tion and guidance throughout the completion of this research. I would also like to express my appreciation to Dr. Janet Del Bene of Youngstown State University. Her cooperative efforts and assistance have been essential to the completion of much of this research. I would like to thank Drs. Don Comeau, Ron Shepard and Kyungsun Kim for insights provided through discussions regarding this research. I am also appreciative of the programming efforts put forth by Mr. Gary Kedziora which have added breadth to these investigations. I also express my thanks to Mr. Robert Zellmer and Mr. Galen Gawboy for their ongoing programming support. Portions of the work were supported by fellowships funded by the Sohio Com­ pany, the Amoco Corporation and the United States Department of Education. Computer time was provided by the Ohio Supercomputer Center. I wish to thank my family for providing years of encouragement and motivation, Finally, I would like to express my utmost appreciation and indebtedness to my wife for her ceaseless support, for her tolerance of my absences, and for her patience and understanding. VITA March 19, 1964 Born—Waverly, Iowa May 1986 ........ B. A. summa cum laude Wartburg College Waverly, Iowa Sept. 1987-Aug. 1988 Graduate Teaching Associate Department of Chemistry The Ohio State University Columbus, Ohio Jan. 1990-Dec. 1990 Graduate Research Associate Department of Chemistry The Ohio State University Columbus, Ohio PUBLICATIONS J. E. Del Bene, E. A . Stahlberg, I. Shavitt, “A Theoretical Study of Complexes of N2 O with H+, Li+, and HF Using Various Correlation Methods,” Int. J. Quantum Cham. Symp.,1990,24- FIELDS OF STUDY Major Field: Chemistry Theoretical Chemistry. The Ohio State University. Professor Isaiah Shavitt, Adviser. TABLE OF CONTENTS DEDICATION ............................................................................................................. ii ACKNOWLEDGEMENTS ...................................................................................... iii VITA .............................................................................................................................. iv LIST OF FIGURES ................................................................................................... ix LIST OF TABLES ...........................................................................................................xii CHAPTER PAGE I Introduction .......................................................................................................... 1 1.1 The Schrodinger Equation .................................................................... 1 1.2 The Hartree-Fock Approximation ....................................................... 2 1.3 Basis S e ts .................................................................................................. 4 1.4 Electron Correlation .............................................................................. 6 1.4.1 Dynamical Correlation Energy M e th o d s .............................. 7 1.4.2 Perturbational Approaches ..................................................... 11 1.4.3 Non-dynamical Correlation Energy and the Multiconfiguration Self-Consistent Field Approach .... 12 1.5 Applications ............................................................................................ 13 II Unitary Coupled-Electron Pair Approximation ........................................... 16 2.1 H is to r y ..................................................................................................... 16 2.2 Unitary Coupled Electron-Pair Approximation (UCEPA) .... 21 2.3 Solving the UCEPA E q u a tio n s ........................................................... 23 2.3.1 Incorporation into the COLUMBUS Program System ............. 23 2.3.2 Alternative Subspace Creation .............................................. 25 2.4 Equivalence of UCEPA and MR-CEPA(O) ....................................... 26 2.5 Conclusions ............................................................................................... 32 III Multireference Second- and Third-Order Perturbation T heory .............. 33 3.1 Introduction ............................................................................................ 33 3.2 D efinition ................................................................................................... 39 3.3 Zeroth-Order Hamiltonian D e te rm in a tio n ........................................ 41 3.4 Implementation ......................................................................................... 43 3.5 R e s u lts ...................................................................................................... 47 3.5.1 Beryllium D im e r .......................................................................... 47 3.5.2 Beryllium Hydride ....................................................................... 64 3.5.3 Water M olecule ............................................................................. 73 3.5.4 Singlet-Triplet Splitting of Methylene ...................................... 79 3.5.5 Nitrous oxide, N20-HF and Size Consistency ..................... 82 3.6 Conclusions ................................................................................................ 85 IV Correlation Energy Calculation for N20 and Its Complexes with H+, Li+, and H F ...................................................................................... 86 4.1 Introduction ............................................................................................ 86 4.1.1 H is to r y ........................................................................................... 86 4.1.2 Motivation .................................................................................... 88 4.2 Calculations ................................................................................................ 89 4.2.1 Multiconfiguration Reference Function Determination . 89 4.2.2 Correlation Energy Calculations ............................................ 93 4.3 Results ...................................................................................................... 94 4.3.1 Method A n aly sis .......................................................................... 94 4.3.2 Protonation Energies ...................................................................... 101 4.3.3 Lithium Ion Association Energies ............................................... 104 4.3.4 Hydrogen Bond Energies ................................................................105 V Symmetry Breaking in frans-Glyoxal ..............................................109 5.1 Introduction ...............................................................................................109 5.2 Symmetry Breaking of *(n,7r*) frans-glyoxal .......................................114 5.2.1 Calculations .......................................................................................114 5.2.2 RHF Symmetry Breaking for the frans-glyoxal 1A" (n,7r*) Excited S tate ..................................................................................116 5.2.3 Restoration of C2/, Symmetry for trans-glyoxal . 116 5.2.4 Reduction of the Symmetry-Restoring MCSCF Active S pace ..................................................................................126
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