Polyatomic Molecules: Results of ab Initio Calculations

Polyatomic Molecules: Results of Ab Initio Calculations describes the symmetry of polyatomic molecules in ground states. This book contains 12 chapters that also cover the excited and ionized states of these molecules. The opening chapter describes the nature of the various ab initio computational methods. The subsequent four chapters deal with the three-atom systems, differing with respect to the number of hydrogen atoms in the molecules. These chapters also discuss the reaction surfaces of these systems. These topics are followed by discussions on the molecules whose ground states belong to relatively high, little or no symmetry groups. The concluding chapters explore the inorganic and relatively large organic molecules. These chapters also examine the ab initio calculations of molecular compounds and complexes, as well as hydrogen bonding and ion hydration. This text will be of great value to organic and inorganic chemists and physicists.

Table of Contents:
Preface List of Abbreviations I Introduction and Computational Methods A. General Considerations B. Basis Sets C. Self-Consistent Field (SCF) Methods D. Configuration Mixing (CM) E. Multiconfiguration Self-Consistent Field (MCSCF) Methods F. Selection Methods for CSFs and MOs G. Electron Pair Methods H. Many-Body Methods I. Pseudopotentials J. Equilibrium Geometries and Vibrational Properties References II Triatomic Molecules AH2 A. General Considerations B. Survey C. BeH2 and MgH2 D. BH2 and CH2+ E. CH2, SiH2, NH2+, and PH2+ F. CH2-, NH2, H2O+, SiH2-, and PH2 G. H2O, H2F+, H2S, NH2-, PH2-, and H2S- ReferencesIII Triatomic Molecules HAB and HA2 A. Survey B. LiCH, LiN+H, LiOH, LiOH-; HC2+, HCN+, HC2, and HC2-; HCSi, HSiC, HCSi+, HSiC+ C. HCN, HNC, HCO+, HOC+, HN2+, HBO, HCS+, HCP, HBS, etc. D. HCN-, HCO, HN2, HNO+, HON+, HBF E. HNO, HPO, HCF, HNF+, HO2+ F. HO2, HNF, and HOS G. HOF and HOCI H. HFCl+, HClF+, HF2, HF2-, HCl2-; AR2H, Ar2H+, He2H+, Li2H+, Be2H+, Li2H- ReferencesIV Triatomic Molecules AB2 and ABC A. Survey B. 3-Valence-Electron (VE) Molecules Li3 and Na3 and 4-VE Li2C and Li2N+ C. 8-VE Molecules ( Li2O, Li2S, and Na2S) D. 10- to 12-VE Molecules (LiNC, BCB, BCC, BNC, LiNO, NaNO, A12O, C3, Li+N2, Li+CO) E. 13- to 15-VE Molecules (CNC, LiO2, NCN, OCC, NCO+, N3+, CO2+, N2O+, N3, NCO, CSO+) F. 16-VE Molecules ( CO2, SiO2, SCO, NO2+, N2O, N2S, N3-, OCN-, SCN-, FCN, ClCN, BeF2, MgF2, CaF2, ZnF2); Also UO22+ G. 17-VE Molecules (CO2-, BF2, FCO, NO2, BeF2-, MGF2-) ?. 18-VE Molecules ( ?O2-, O3, SO2, CF2, CCl2, SiF2, NOCl, NSF, NF2+) I. 19- to 23-VE Molecules (NF2, PF2+, OF2, SF2, ClF2+, Cl2F+, ClF2, ClF2-, KrF2, XeF2, Ar2+F-, Kr2+F-); Also NiCO and TiO References V Reaction Surfaces A. General Considerations B. H3 C. HeH2 and He2H D. AH2 E. HA2 F. HAB G. ABC H. Four or More Atoms References VI Molecules with Trigonal Symmetry A. General Considerations B. Survey C. BH3, CH3+, BH3-, CH3, NH3+, H3O+, NH3, H3O, (CH3)3C D. AlH3, SiH3, PH3+, PH3, OPH3, SH3+ E. BF3, BCl3, BF3-, AlCl3, SO3, NO3-, NF3, NCl3, PF3, H3NO, H3CO-, F3NO, F3CO-, OPF3, CFCl3, SPF3, PCl3, OPCl3, ScF3, TiF3, VF3, CrF3, MnF3, FeF3, CoF3, NiF3, PF5, PH5, VF5, VF5-, MnCl5-2, CuCl5-3, UF5) LiBH4, NaBH4, LiAlH4, NaAlH4, ?3?3?6, B3O3H3 F. ACH3 [LiCH3, H3CBeF, H3CMgF, NCH3, OCH3, OCH3-,CH3X, NiCH3, Ni(CH3)2], Acetylene Derivatives; CFCl3 G. Ethane (C2H6) and Silane (Si2H6) H. Molecular Compounds I. Trimethylenemethane [C(CH2)3] J. Cyclopropane [(CH2)3] K. Cyclopropenyl Cation (C3H3+) References VII Molecules of Tetrahedral and Octahedral Symmetry A. General Considerations B. Methane (CH4), Silane (SiH4), and CF4 C. Be4, Be4-, Mg4, P4, P4+, B4H4, B4F4, B4Cl4 D. ClO4-, SO42-, and PO43- E. MnO4-, MnO4, MnO42-, MnO43-, CrO42-, VO43-, MnCl42-, CoCl42-, CuCl42-, NiCl42-, MH4 (M = Ti ... Ni) F. SF6, SF6+, XeF6, UF6, Co(CN)6-, Cubane References VIII Aliphatic and Inorganic Molecules with Four or More Atoms: Linear, D2h, and D2d Molecules A. General Considerations B. Linear Molecules C. Molecules with D2h Symmetry D. Molecules with D2d Symmetry References IX Aliphatic and Inorganic Molecules with Four or More Atoms: Molecules with One or Two Symmetry Planes A. General Considerations B. Vinyl and Allyl Radicals and Ions; Vinylidene C. Some Three-Membered Ring Compounds D. Urea, Thiourea, and Formamide E. Other Nitrogen-Containing Compounds F. Aldehydes, Ketones, and Carboxy Molecules G. Conjugated Polyenes ?. Miscellaneous Molecules ReferencesX Some Molecules of Low Symmetry A. Molecules with "Free Rotation" B. Hydrocarbon Molecules, Radicals, Ions, and Some Derivatives C. Some Molecules Containing ? Atoms D. Miscellaneous Systems References XI Aromatic Molecules A. General Considerations B. Six-Membered Ring Compounds and Related Molecules C. Other Compounds Containing Noncondensed Six-Membered Rings D. Five-Membered Heterocycles and Related Molecules E. Condensed Aromatic Ring Systems F. The Nucleic Acid Bases and the Nucleosides ReferencesXII Molecular Complexes and Compounds, Hydrogen Bonding, Hydration of Ions, and Proton Affinities A. General Considerations B. Miscellaneous Complexes and Compounds C. Organometallic Compounds and Complexes D. Hydrogen Bonding between Neutral Molecules E. Hydrogen Bonding and Ion Binding in Charged Systems References Index