By Per-Olov Lowdin
Advances in Quantum Chemistry publishes surveys of present advancements within the swiftly constructing box of quantum chemistry--a box that falls among the traditionally validated parts of arithmetic, physics, chemistry, and biology. With invited stories written via major overseas researchers, each one providing new effects and insights, this caliber serial presents a unmarried car for following development during this interdisciplinary quarter
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Extra resources for Advances in Quantum Chemistry
Target molecule Butyl cation and anion Acetic Acid Butanoic Acid Butanol Butyl Amine Pentanal All-trans retinal Polyglycine Pattern molecule(s) Ref. Properties' Propyl cation and anion Butane Formic Acid Acetaldehyde CH, -CH,COOH Butane CH,CH,CH,OH Butane CH,CH,CH,NH, Butane Comment 5 crotonaldehyde, various Me-butadienes, propylbutadiene CH, -CO-NH-CH, NH, -CH, -CO-NH, CHO-NH-CH, -CHO Eilers and Whitman (1973). ' Eilers et al. (1975b). ' Duke et al. (1975a). Deplus et al. (1974). Duke et al.
The number between brackets gives the number of hydrogen atoms bound to the carbon. B. O'leary, B. J. Duke, and J. E. 0539(H)(2x) ' From Degand et al. (1973). Reprinted with permission from Theor. Chim. Acta, 30, 243 (1973). Copyright by Springer-Verlag, Heidelberg. The number between brackets gives the number of hydrogen atoms bound to the carbon. C-H bonds are transferable but only suggestive that transferability is a useful concept elsewhere. C. Approximate Localized Orbitals To evaluate approximate localized orbitals economically a method must be found which does not use the total electronic energy, and hence all the electron repulsion integrals.
H-F (von Niessen, 1971), F-H ... F-H (von Niessen, 1973b), NH,HzO (von Niessen, 1973c), and NeH,O (von Niessen, 1974b), although there have been a few other applications by the same author (von Niessen, 1973a, 1974a). The wavefunction employed is an antisymmetrized product of doubly occupied localized orbitals, the majority of which are transferred directly from wavefunctions for the components A and B, ... of ... 0 ... ; ,gBN B 4 1 *.. 4 K . * . d d - (34) 0; and q are localized orbitals transferred without change from wavefunctions of A and B.
Advances in Quantum Chemistry by Per-Olov Lowdin