For the last two or three decades molecular-orbital theory has been the main foundation of descriptions of molecular structure. In recent years, however, there has been a strong resurgence of interest in the older valence bond theory. In this timely book leading researchers describe valence bond theory and its applications to a wide range of chemical problems. The opening articles provide background materials and a historical perspective of the subject. These are followed by articles on recent computational methodology, discussions of recent novel ab initio calculations (as on benzene), descriptions for conceptual chemical bonding ideas as applied both to molecular structures and chemical reactions, and finally several applications involving condensed matter, including polymers, magnetic solids, metals and high-T c superconductors.
For the last two or three decades molecular-orbital theory has been the main foundation of descriptions of molecular structure. In recent years, however, there has been a strong resurgence of interest in the older valence bond theory. In this timely book leading researchers describe valence bond theory and its applications to a wide range of chemical problems. The opening articles provide background materials and a historical perspective of the subject. These are followed by articles on recent computational methodology, discussions of recent novel ab initio calculations (as on benzene), descriptions for conceptual chemical bonding ideas as applied both to molecular structures and chemical reactions, and finally several applications involving condensed matter, including polymers, magnetic solids, metals and high-T c superconductors.
Reihe
Sprache
Verlagsort
Verlagsgruppe
Elsevier Science & Technology
Zielgruppe
Für höhere Schule und Studium
Für Beruf und Forschung
Maße
ISBN-13
978-0-444-88186-1 (9780444881861)
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Schweitzer Klassifikation
An introduction (D.J. Klein, N. Trinajstic). I. Basics and Methodology. Old and new approaches in valence bond theory (R. McWeeny). Counting polynomials in valence bond theory (H. Hosoya). Diagrammatic valence bond theory (Z.G. Soos, S. Ramasesha). General algorithms for VB calculations (R. Raimondi, M. Sironi). The hierarchy of VB determinants and how to exploit it through magnetic hamiltonians (J.-P. Malrieu). II. Small Molecules and Ab Initio Computations. The triatomic helium molecular ion by ab initio valence bond theory (R.D. Poshusta). Valence bond calculations and the interaction of groups of atoms (G.A. Gallup). Analysis of MO-CI wavefunctions in terms of valence bond structures (P.C. Hiberty). Long-bond structures, Pauling 3-electron bond structures and increased-valence structures (R.D. Harcourt). The spin-coupled valence bond theory of electronic structure (J. Gerratt, D.L. Cooper, M. Raimondi). III. Larger Molecules and Semiempirical Models. Valence bond theory for chemical reactions: a historical and natural choice (J.J.C. Mulder). Semiempirical approach to extended valence-bond theory (M. Berrondo, M. Zerner). Correlated electron motion in molecules (N.D. Epiotis). Symmetry rules for concerted and pericyclic reactions in the valence bond approach (R. Janoschek). Recent developments in the bond orbital resonance theory (T.P. Zivkovic). On construction of benzenoids having a same number of Kekule valence structures (M. Randic). Orbital approach of the exchange interaction in polymetallic compounds (O. Kahn, M.F. Charlot). IV. Polymers and Solids. Benzenoid polymers (W.A. Seitz, T.G. Schmalz). Magnetism, valence bonds and high-T c superconductivity (D.C. Mattis). The unsynchronized-resonating-covalent-bond theory of metals, alloys, and intermetallic compounds (L. Pauling, Z.S. Herman). Subject Index.
