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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 free, 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 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 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. UMI A Bell & Howell Information Compaiy 300 North Zed) Road, Ann Arbor MI 48106-1346 USA 313/761-4700 800/521-0600 RELATIVISTIC EFFECTIVE CORE POTENTIALS AND THE THEORETICAL CHEMISTRY OF THE TRANSACTINIDE ELEMENTS Dissertation Presented in Partial Fulfillment of the Requirements for the Degree of Doctor of Philosophy in the Graduate School of the Ohio State University By Clinton Scott Nash, B. A., M. S. The Ohio State University 1996 Dissertation Committee: Approved by Dr. Bruce E. Bursten ~^^****' ^ Dr. Russell M. Pitzer Advisor Dr. Sherwin J. Singer Department of Chemistry UMI Number: 9710632 UMI Microform 9710632 Copyright 1997, 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 Shape-consistent, Ab initio relativistic efifective core potentials (RECPs) and Gaussian valence basis sets were derived for Am-Element 118. These were used in conjunction with large-scale, self-consistent field and configuration interaction calculations to explore the electronic structure and, by inference, the likely chemistry of the transactinide (Z>102) elements. It is found that owing to relativity, severe shell-structure and spin-orbit effects dramatically alter the expected behavior of these elements vis'-a-vis’ their presumed placement in the periodic table. 11 DEDICATION It is difficiilt for me to dedicate this to just one person. I have been blessed with the most loving and supportive family imaginable. I have always been allowed by the people around me to follow my muse, and this dissertation is the result. To my parents, Chuck and Rilla, my brother Cory, and my grandparents, aunts, uncles and cousins I would just say that I will be eternally grateful that God's design has put me among them. But the one person who has endured long absences, put up with my preoccupations, and generally had the most to complain about- and hasn't- is my wonderfiil wife Lisa. I don't know if she knew exactly what she was getting into when she gave me her hand but I know that without her this accomplishment would be empty. It is to her that I dedicate this dissertation, the woman who shares my name and life and who has completely captured my heart. ui ACKNOWLEDGMENTS There are quite a few people who have a stake in this doccument who deserve recognition. First, I thank my advisor, Bruce Bursten, for allowing me the freedom to pursue the research that interested me as well as for his personal and financial support. I'm not certain that I could have finished this process in any other kind of working environment. Second, I'd like to gratefully acknowlege Dr. Walter C. Ermler lately of the Department of Energy in Germantown Maryland who sacrificed a good deal of his spare time to teach me the ins and outs of core potential generation. Without his assistance the majority of the work reported here would not have been done. Next, I'd like to thank Dr. Russell Pitzer and members of the Pitzer group Jean Blaudeau, Ke Zhao, Nora Wallace, and Scott Brozell who have been more than helpful in teaching me how to use the relativistic Cl codes. I thank David Heisterberg for spending a good portion of his life teaching me quantum mechanics. Finally, I'd like to recognize Craig Hamilton, the man who shares an office with me. Job had nothing on this guy. IV VITA June 21,1968 Bom, Cleveland Ohio 1990-1996 BA. - Ohio Wesleyan University, Delaware Ohio 1990 Graduate Student, The Ohio State University 1994 M.S. - The Ohio State University Publications: C. S. Nash, B. E. Bursten Metalloaromaticity in Metallocarbohedrenes: The Electronic Structures of C20 and TigCl2. Proceedings of the Electrochemical Society 94-24 (Recent Advances in the Chemistry and Physics of Fullerenes and Related Materials), 389-96. C. S. Nash, B. E. Bursten Comparisons Among Transition Metal, Actinide, and Transactinide Complexes: The Relativistic Electronic Structures of Cr(C0)6, W(C0)6, U(C0)6, and Sg(C0)6. New Journal of Chemistry, 19(5-6). 1995. C. S. Nash, B. E. Bursten Ab Initio Relativistic Effective Core Potentials with Spin-Orbit Operators VII. Am- Element 118: Journal of Chemical Physics, in press. TABLE OF CONTENTS ABSTRACT ii DEDICATION iii ACKNOWLEDGMENTS iv VITA V LIST OF TABLES vn i LIST OF FIGURES xi CHAPTER 1 Introduction 1 CHAPTER 2 Relativistic Effective Core Potentials and Basis sets for the Transactinide Elements 14 CHAPTERS Transactinide Atoms, Hydrides, and Dimers 30 CHAPTER 4 Relativistic Effects in Transactinyl Fluorides 134 CHAPTERS Seaborgium Hexacarbonyl: A 6d Organotransition Metal Complex 194 LIST OF REFERENCES 212 APPENDIX A Small-Core Relativistic Effective Core Potentials for Am-Element 118 220 APPENDIX B Large-Core Relativistic Effective Core Potentials for Rf-Element 118 245 APPENDIX C Cartesian Gaussian Basis Sets Corresponding to the ECPs from Appendix A 262 APPENDIX D Cartesian Gaussian Basis Sets Corresponding to the ECPs from Appendix B 287 APPENDIX E Comparisons Among All-Electron Dirac-Fock, Small- Core REP, and Large-Core REP Atomic SCF Calculations 303 LIST OF TABLES Table Pg. 1.1 The relationship among orbital, spin, and total angular 4 momentum quantum numbers and labels for jj spinor orbitals. 1.2 A listing and brief description of components of the 10 COLUlVffîUS su ite o f programs used for m uch o f the work reported here. 1.3 The American Chemical Society slate of proposed names 13 and atomic symbols for Elements 104*109. 2.1 f Polarization functions for use w ith large core (LC) 24 RECPs of elements Rf-Element 118. 2.2 Total Hartree-Fock energies (in Hartrees) for Am* 27 Element 118. 3.1 Computational summary for the lawrencium atom. 36 3.2 AREP SCF energies of lawrencium. 37 3.3 Computational summary for the rutherfordium atom. 41 3.4 Computational summary for element 111 atom. 45 3.5 Computational summary for element 112 atom. 48 3.6 Computational summary for element 113 atom. 52 3.7 Computational summary for element 114 atom. 54 viu 3.8 Computational summary for element 115 atom. 56 3.9 Computational summary for element 116 atom. 58 3.10 Computational summary for element 117 atom. 60 3.11 Hydrogen basis set used throughout Chapter 3. 62 3.12 Computational summary for Lr-H. 64 3.13 Computational summary for RfH. 68 3.14 Computational summary for (IIO)H. 71 3.15 Computational summary for (lll)H. 76 3.16 Computational summary for (113)H. 81 3.17 Computational summary for (114)H. 88 3.18 Computational summary for (115)H. 95 3.19 Computational summary for (116)H. 102 3.20 Computational summary for(117)H. 106 3.21 Computational summary for (111)2 112 3.22 Computational summary for (113^. 117 3.23 Computational summary for (117)2* 125 3.24 Results of augmented SOCI singles calculations for 132 atom ic elem ent 117. 4.1 Fluorine basis set used throughout this chapter. 135 4.2 Information pertaining to the spin-orbit Cl calculations. 145 4.3 Equilibrium metal-Ruorine bond lengths of several 6d 147 Hexafluorometallates calculated optimized at the SCF and SOCIS levels. 4.4 Optical transitions in NsFg with various Cl expansions. 154 IX 4.5 d-d Optical transitions in HsFg. The states marked with 158 a (?) were not unam biguously assigned. 4.6 d-d optical transitions in MtF6. 163 4.7 d-d optical transitions in (110)%. 164 4.8 d-d optical transitions in MtFg^'. 165 4.9 Computational summary for (113)F. 167 4.10 Computational summary for (114)F 172 4.11 Computational summary for (114)F2 180 4.12 Computational summary for (118)F4 187 5.1 Carbon basis set used in Sg(CO)6. 199 5.2 Oxygen basis set used in Sg(CO)6. 200 5.3 Atomic Coordinates of Seaborgium Hexacarbonyl 202 Optimized at the SCF Level of Theory. 5.4 Atomic Coordinates of Seaborgium Hexacarbonyl 203 Optimized at the MP2 Level of Theory. 5.5 Theoretical Interatomic Bond Lengths for Group VI 204 Hexacarbonyls. 5.6 Experimental and Theoretical Values of free CO bond 205 lengths and stretching frequencies. 5.7 Values of CO stretching modes calculated at the MP2 206 level of theory for Group VI transition metal carbonyls.
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