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INFORMATION to USERS This Manuscript Has Been Reproduced from the Microfilm Master. UMI Films the Text Directly from the Origina 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 afreet 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 Com pany 300 North Zeeb Road. Ann Arbor. Ml 48106-1346 USA 313/761-4700 800/521-0600 Order Number 9307888 Ab initio investigations of the sulfur dioxide electronic spectrum in the 3900—1700 A region Zellmer, Robert J., Ph.D. The Ohio State University, 1992 UMI 300 N. Zeeb Rd. Ann Arbor, MI 48106 Ab Initio Investigations of the Sulfur Dioxide Electronic Spectrum in the 3900 — 1700 A Region DISSERTATION Presented in Partial Fulfillment of the Requirements for the Degree Doctor of Philosophy in the Graduate School of The Ohio State University By Robert J. Zellmer, M.S. * * * * * The Ohio State University 1992 Dissertation Committee: Approved by Isaiah Shavitt Russell M. Pitzer / s ~ - ; __ C. Weldon Mathews Isaiah Shavitt Department of Chemistry To Debbie, Courtney, Amanda, Rose, Mickey, Bruce, and Denise ii ACKNOWLEDGEMENTS I wish to express my sincere gratitude to Dr. Isaiah Shavitt for his guidance and undying patience throughout the long years taken to complete of this research. I am very appreciative of him not giving up on me and allowing me to continue my studies. I would also like to thank the other professors in the Physical Division, especially those on my committee, who have put up with me and helped me during this research. I would like to thank Drs. Frank Brown and Don Comeau for insights provided through discussions during the early part of this research. I also appreciate the programming efforts of Drs. Melanie Pepper and Kyungsun Kim which made much of the research possible. I owe a great deal of graditude to Dr. Eric Stahlberg for all his programming support and the many helpful discussions we had. I would also like to thank Mr. Gary Kedziora and Galen Gawboy for their ongoing programming support and helpful insights. The Ohio Supercomputer Center provided the computer time necessary to complete this research. I wish to thank my family for providing years of encouragement and support, especially my mother, who never let me give up. I would also like to thank my father for his support, especially in regards to employment during the last couple of years. Finally, I would like to express my utmost appreciation and indebtedness to my wife and children for their ceaseless support. I can never begin to repay them for the many years they had to put up with my absences and for turning their world upsidedown. They gave up so very much so that I could fulfill my dreams. I will never forget what they did for me. VITA March 6, 1955 ............. Born—Charleston, S.C. May 1976 .................... B. S. Department of Chemistry Wright State Uni verity Dayton, Ohio March 1981 ................. M. S. Department of Chemistry The Ohio State Uni verity Columbus, Ohio Sept. 1977-Aug. 1982 Graduate Teaching Associate Department of Chemistry The Ohio State University Columbus, Ohio Jan. 1983-Dec. 1984. Graduate Research Associate Department of Chemistry The Ohio State University Columbus, Ohio Sept. 1990-Dec. 1990 Instructor Department of Chemistry The Ohio State University Columbus, Ohio PUBLICATIONS Martin L. Meyers, Robert J. Zellmer, R. Kent Sorrell and Paul G. Seybold, ’’Room-Temperature Phosphorescence of Anilinonaphthalenesulfonate ’’Fluores­ cence Probe” Compounds”, J. Luminescence , 20, 215 (1975). Donald C. Comeau, Robert J. Zellmer and I. Shavitt, “The Location and Char­ acterization of Stationary Points on Molecular Potential Energy Surfaces,” in Geometrical Derivatives of Energy Surfaces and Molecular Properties, eds. P. J0rgensen and J. Simons, 1986, pp. 243-251. FIELDS OF STUDY Major Field: Chemistry Theoretical Chemistry. The Ohio State University. Professor Isaiah Shavitt, Adviser. Table of Contents D E D IC A T IO N ....................................................................................................... ii ACKNOWLEDGEMENTS......................................................................... iii VITA .......................................................................................................................... v LIST OF FIGURES ......................................................................................... xi LIST OF TABLES ......................................................... xviii CHAPTER PAGE I Introduction ............................................................................................ 1 II Overview of Electronic Structure Theory ................................... 10 2.1 The Hartree-Fock SCF Approximation ............................. 12 2.2 Basis Sets ..................................................................................... 13 2.3 Electron Correlation ............................................................... 15 2.3.1 Non-Dynamical Correlation E nergy ................... 16 2.3.2 Dynamical Correlation Effects ................................ 17 2.4 Applications ................................................................................. 20 III Literature Review of Experimental and Theoretical Work on Sulfur Dioxide ......................................................................................... 21 3.1 Introduction .............................................................................. 21 3.2 Introduction to S02 Spectroscopy ..................................... 26 3.3 The Geometry and Absolute Energy of the JAi Ground State of S02 ................................................................ 27 3.3.1 Experimental Investigations ................................... 27 3.3.2 Theoretically Determined Geometries and En­ ergies ............................................................................... 30 3.3.3 Possible Isomers and a Double Minimum Po­ tential Surface of S 02 ................................................ 43 3.3.4 Summary ......................................................................... 48 3.4 The 2400-1700 A Absorption Region — The C1B2 (bV) Excited S tate ............................................................................... 49 vii 3.4.1 Experimental Investigations .................................... 49 3.4.2 Theoretical Investigations ....................................... 58 3.4.3 Summary ...................................................... _................ 65 3.5 The 3400-2500 A Absorption Region — The A lA2 and B xBx Excited States ............................................................... 65 3.5.1 Experimental Investigations .................................... 67 3.5.2 Theoretical Investigations ....................................... 88 3.5.3 Summary .......................................................................... 97 3.6 The 3900-3400 A Absorption Region — The a3Bi, b3A2 and 3B2 Excited States ............................................................ 98 3.6.1 Experimental Investigations .................................... 99 3.6.2 Theoretical Investigations ....................................... 115 3.6.3 Summary .......................................................................... 126 3.7 Summary ..................................................................................... 127 IV Discussion of the Basis Set Employed in the Present Calcu­ lations ........................................................................................................... 130 4.1 Introduction ....................................._....................................... 130 4.2 Comparison of Basis Sets for the X lAi Ground State, at Single Point Geometries ...................................................... 135 4.2.1 Results at the X lAi Experimental Geometry. 136 4.2.2 Results at the EBP SCF X xAi Optimized Ge­ ometry. ............................................................................ 143 4.2.3 Summary of Basis Set Comparisons for the X xAi State at Single Point Geometries ........................... 143 4.3 Comparison of Basis Sets for the C XB2 Excited State. 149 4.4 Comparison of Properties Calculated at the [6,4,2/4,2,1] and [7,5,2/5,3,1] SCF Optimized Geometries ................... 154 4.4.1 Results at the X xAi Optimized Geometries. 154 4.4.2 Results at the C XB2 Optimized Geometries. 159 4.5 Summary ....................................................................................
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