By Dennis R. Salahub, Michael C. Zerner
ISBN-10: 0841212457
ISBN-13: 9780841212459
ISBN-10: 0841216282
ISBN-13: 9780841216280
content material: Quantum chemistry in the course of the periodic desk / Dennis R. Salahub and Michael C. Zerner --
Optimizations of the geometry of tetrahedral Ti(IV) complexes : a foundation set and correlation research of tetrachlorotitanium and trichloromethyltitanium / Rodney L. Williamson and Michael B. corridor --
LCGTO-X[alpha] research at the agostic interplay in Cl₃TiCH₃ / N. Rösch and P. Knappe --
Chasing the elusive d electron with X-rays / Philip Coppens --
Modeling the constitution and reactivity of transition steel hydride complexes : self-consistent box and whole lively house self-consistent box reviews / A. Dedieu and V. Branchadell --
capability power floor of olefin hydrogenation via Wilkinson catalyst : comparability among trans and cis intermediates / Nobuaki Koga and Keiji Morokuma --
Ab initio reviews of transition steel dihydrogen chemistry / Edward M. Kober and P. Jeffrey Hay --
Activation of small molecules via transition steel atoms : theoretical interpretation of low-temperature experiments with Cu, Pd, and Pt atoms / O.A. Novaro --
Mechanism for H₂ dissociation on transition steel clusters and surfaces / Itai Panas, in line with Siegbahn, and Ulf Wahlgren --
response of methane with nickel(III) floor / Hong Yang and Jerry L. Whitten --
Calculations on transition steel complexes / Ernest R. Davidson --
Density useful theories in quantum chemistry : past the neighborhood density approximation / Axel D. Becke --
The LCGTO-X[alpha] strategy for transition steel version clusters : fresh advancements and functions / N. Rösch, P. Knappe, P. Sandl, A. Görling, and B.I. Dunlap --
Photoelectron spectroscopy and chemical bonding : valence bond version perspective / R.P. Messmer, P.A. Schultz, S.H. Lamson, C.H. Patterson, and H. Wang --
Transition steel diatomic and monocarbonyl molecules : an experimental perspective / W. Weltner, Jr. and R.J. Van Zee --
Spin density practical method of the chemistry of transition steel clusters : Gaussian-type orbital implementation / J. Andzelm, E. Wimmer, and Dennis R. Salahub --
f Electron states in condensed topic / Jaime Keller and Carmen de Teresa --
effect of chemical composition on heavy-electron habit / H.R. Ott and Z. Fisk --
reaction of neighborhood density conception to the problem of f electron metals / M.R. Norman and A.J. Freeman --
Correlations in d and f electron platforms / G. Stollhoff and P. Fulde --
Ab initio relativistic quantum chemistry of third-row transition parts and actinides / G.L. Malli --
Relativistic potent potentials in quantum Monte Carlo reports / Phillip A. Christiansen --
Relativistic results on compounds containing heavy components : the impact of kinetic strength on chemical bonds / T. Ziegler, J.G. Snijders, and E.J. Baerends --
Ground-state homes of heme complexes in version compounds and intact proteins / Frank U. awl, 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. grey --
Spin coupling and electron delocalization in mixed-valence iron-sulfur clusters / Stephen F. Sontum, Louis Noodleman, and David A. Case --
function of excessive- and low-spin digital states within the Co(NH₃)₆²/³⁺ trade response / Marshall D. Newton.
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Extra info for The Challenge of d and f Electrons. Theory and Computation
Sample text
Atomic s c a t t e r i n g f a c t o r s a p p r o p r i a t e f o r the r a d i a l dependence o f the G a u s s i a n b a s i s s e t were c a l c u l a t e d and used i n the a n a l y s i s .
Down t o t h i s d e t a i l the p o p u l a t i o n s a r e i n xy agreement w i t h the M u l l i k e n p o p u l a t i o n a n a l y s i s o f the r e s u l t s an Extended Huckel (EH) c a l c u l a t i o n ( S c h e l d t , u n p u b l i s h e d r e s u l t s ) , l i s t e d i n the t h i r d column o f Table I. Reasonable agreement w i t h EH i s a l s o o b t a i n e d f o r d 2 , but not f o r the d e s t a b i l i z e d d 2 2 ζ χ —y o r b i t a l , f o r which the EH method g i v e s a l a r g e r e l e c t r o n p o p u l a t i o n .
J. Chem. Phys. 1966, 45, 4543. 29. ; Wahl, A . C . J. Chem. Phys. 1967, 47, 3425. 30. J. Phys. Rev. Lett. 1970, 25, 988. 31. ; Seidman, K . Chem. Phys. Lett. 1978, 54, 57. 32. ; Jean, Y . J. Am. Chem. Soc. 1985, 107, 1177. ; ACS Symposium Series; American Chemical Society: Washington, DC, 1989. THE CHALLENGE OF d AND f ELECTRONS 36 33. D. J. Am. Chem. Soc. 1980, 102, 7667. 34. ; Bothner-By, A . A . J. Chem. Phys. 1965, 42, 1339. 35. Green, J. P. Magn. Res. Chem. 1987, 25, 544. ; ACS Symposium Series; American Chemical Society: Washington, DC, 1989.
The Challenge of d and f Electrons. Theory and Computation by Dennis R. Salahub, Michael C. Zerner
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