http://www.loc.gov/mods/v3 http://www.loc.gov/standards/mods/v3/mods-3-2.xsd
1 online resource (xix, 816 pages) : illustrations
Valence bond (VB) theory, which builds the descriptions of molecules from those of its constituent parts, provided the first successful quantum mechanical treatments of chemical bonding. Its language and concepts permeate much of chemistry, at all levels. Various modern formulations of VB theory represent serious tools for quantum chemical studies of molecular electronic structure and reactivity. In physics, there is much VB-based work (particularly in semi-empirical form) on larger systems. Importance of Topic The last decade has seen significant advances in methodology and a vast increase in the range of applications, with many new researchers entering the field. Why This Title Valence Bond Theory succeeds in presenting a comprehensive selection of contributions from leading valence bond (VB) theory researchers throughout the world. It focuses on the vast increase in the range of applications of methodology based on VB theory during the last decade and especially emphasizes recent advances.
A short history of VB theory / G.A. Gallup -- Modern valence bond description of gas-phase pericyclic reactions / David L. Cooper, Peter B. Karadakov, Thorstein Thorsteinsson -- Complete active space valence bond (CASVB) method and its application to chemical reactions / Haruyuki Nakano, Kazushi Sorakubo, Kenichi Nakayama, Kimihiko Hirao -- TURTLE, a gradient VBSCF program theory and studies of aromaticity / Joop H. van Lenthe, Fokke Dijkstra, Remco W.A. Havenith -- Generalized multistructural method : theoretical foundations and applications / A.G.H. Barbosa, M.A.C. Nascimento -- A spin-free approach for valence bond theory and its applications / Wei Wu, Yirong Mo, Zexing Cao, Qianer Zhang -- BOVB, a valence bond method incorporating static and dynamic correlation effects / P.C. Hiberty, S. Shaik -- The biorthogonal valence bond method / Joseph J.W. McDouall -- Recent developments of the SCVB method / M. Sironi, M. Raimondi, R. Martinazzo, F.A. Gianturco, D.L. Cooper
The generalized multiconfiguration spin-coupled method, STO optimization, and the electronic structure of BH₃ in its ground state / F.E. Penotti -- Ab initio computational approaches to weakly interacting systems in the framework of the valence bond theory : from small to large van der Waals molecules / Antonino Famurali, Roberto Specchio, Ermanno Gianinetti, Mario Raimondi -- Valence bond structures for some molecules with four singly-occupied active-space orbitals : electronic structures, reaction mechanisms, metallic orbitals / Richard D. Harcourt -- The spin-free valence bond method : applications to metallic and electron rich systems / Reinaldo O. Vianna, Andréa D. Quintão -- VB analysis of wavefunctions calculated for chemical reactions in solution / Claudio Amovilli -- Resonating valence-bond theories for carbon [pi]-networks and classical/quantum connections / D.J. Klein -- Clar's [pi]-aromatic sextet revisited / Milan Randić
A valence bond view of fullerenes / T.G. Schmalz -- Valence bond calculations and their applications to medium-sized conjugated hydrocarbons / Y. Jiang, S. Li -- Symmetric group approach to the theory of Heisenberg lattices / Norbert Flocke, Jacek Karwowski -- Valence bond theory of quantum cell models / S. Ramasesha, Z.G. Soos -- Spin permutation technique in the theory of strongly correlated electron systems / V.O. Cheranovskii -- Many body VB ansätze : from polymers and ladder materials to the square lattice / M.A. Garcia-Bach -- Exact ground states of one- and two-dimensional frustrated quantum spin systems / A.A. Ovchinnikov, V. Ya. Krivnov, D.V. Dmitriev.
Includes bibliographical references and index.
Theoretical and computational chemistry ; 10
98323:98325 Elsevier Science & Technology