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" The challenge of d and f electrons : "
Dennis R. Salahub, editor, Michael C. Zerner, editor.
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BL
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| Record Number
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599326
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b428545
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| Title & Author
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The challenge of d and f electrons : : theory and computation : developed from a symposium sponsored by the Divisions of Inorganic Chemistry and of Physical Chemistry of the American Chemical Society, and the Division of Physical and Theoretical Chemistry of the Canadian Society for Chemistry at the Third Chemical Congress of North America (195th National Meeting of the American Chemical Society), Toronto, Ontario, Canada, June 5-11, 1988 /\ Dennis R. Salahub, editor, Michael C. Zerner, editor.
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| Publication Statement
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Washington, DC :: American Chemical Society,, 1989.
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| Series Statement
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ACS symposium series,; 394
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| Page. NO
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x, 405 pages :: illustrations ;; 24 cm.
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| ISBN
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0841216282
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: 9780841216280
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| Bibliographies/Indexes
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Includes bibliographical references and indexes.
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| Contents
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Quantum chemistry throughout the periodic table / Dennis R. Salahub and Michael C. Zerner -- Optimizations of the geometry of tetrahedral Ti(IV) complexes : a basis set and correlation study of tetrachlorotitanium and trichloromethyltitanium / Rodney L. Williamson and Michael B. Hall -- LCGTO-X[alpha] study on the agostic interaction in Cl₃TiCH₃ / N. Rösch and P. Knappe -- Chasing the elusive d electron with X-rays / Philip Coppens -- Modeling the structure and reactivity of transition metal hydride complexes : self-consistent field and complete active space self-consistent field studies / A. Dedieu and V. Branchadell -- Potential energy surface of olefin hydrogenation by Wilkinson catalyst : comparison between trans and cis intermediates / Nobuaki Koga and Keiji Morokuma -- Ab initio studies of transition metal dihydrogen chemistry / Edward M. Kober and P. Jeffrey Hay -- Activation of small molecules by transition metal atoms : theoretical interpretation of low-temperature experiments with Cu, Pd, and Pt atoms / O.A. Novaro -- Mechanism for H₂ dissociation on transition metal clusters and surfaces / Itai Panas, Per Siegbahn, and Ulf Wahlgren -- Reaction of methane with nickel(III) surface / Hong Yang and Jerry L. Whitten -- Calculations on transition metal complexes / Ernest R. Davidson -- Density functional theories in quantum chemistry : beyond the local density approximation / Axel D. Becke -- The LCGTO-X[alpha] method for transition metal model clusters : recent developments and applications / N. Rösch, P. Knappe, P. Sandl, A. Görling, and B.I. Dunlap -- Photoelectron spectroscopy and chemical bonding : valence bond model viewpoint / R.P. Messmer, P.A. Schultz, S.H. Lamson, C.H. Patterson, and H. Wang -- Transition metal diatomic and monocarbonyl molecules : an experimental viewpoint / W. Weltner, Jr. and R.J. Van Zee -- Spin density functional approach to the chemistry of transition metal clusters : Gaussian-type orbital implementation / J. Andzelm, E. Wimmer, and Dennis R. Salahub -- f Electron states in condensed matter / Jaime Keller and Carmen de Teresa -- Influence of chemical composition on heavy-electron behavior / H.R. Ott and Z. Fisk -- Response of local density theory to the challenge of f electron metals / M.R. Norman and A.J. Freeman -- Correlations in d and f electron systems / G. Stollhoff and P. Fulde -- Ab initio relativistic quantum chemistry of third-row transition elements and actinides / G.L. Malli -- Relativistic effective potentials in quantum Monte Carlo studies / Phillip A. Christiansen -- Relativistic effects on compounds containing heavy elements : the influence of kinetic energy on chemical bonds / T. Ziegler, J.G. Snijders, and E.J. Baerends -- Ground-state properties of heme complexes in model compounds and intact proteins / Frank U. Axe, Lek Chantranupong, Ahmad Waleh, Jack Collins, and Gilda H. Loew -- Atom-transfer reactivity of binuclear d⁸ complexes : photochemical and electrocatalytic reactions / David C. Smith and Harry B. Gray -- Spin coupling and electron delocalization in mixed-valence iron-sulfur clusters / Stephen F. Sontum, Louis Noodleman, and David A. Case -- Role of high- and low-spin electronic states in the Co(NH₃)₆²/³⁺ exchange reaction / Marshall D. Newton.
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| Subject
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Molecular orbitals, Congresses.
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Quantum chemistry, Congresses.
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| LC Classification
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QD461.C37 1989
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| Added Entry
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Salahub, Dennis R.,1946-
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Zerner, Michael C.
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American Chemical Society., Division of Inorganic Chemistry.
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American Chemical Society., Division of Physical Chemistry.
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Canadian Society for Chemistry., Division of Physical and Theoretical Chemistry.
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American Chemical Society., Meeting(195th :1988 :, Toronto, Ont.)
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Chemical Congress of North America(3rd :1988 :, Toronto, Ont.)
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