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A multiconfiguration method for excited states of atoms and molecules

โœ Scribed by F. Grein; A. Banerjee

Publisher
John Wiley and Sons
Year
2009
Tongue
English
Weight
428 KB
Volume
9
Category
Article
ISSN
0020-7608

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๐Ÿ“œ SIMILAR VOLUMES

A comparison of singly excited and pair-
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ASE wavefunctions containing singIy excited (SE) configurations for each space orbital of the principal configuration are compared with similarly constructed pair-excitation (PE) xvavefunctions. The energies ale exactly or almost the same. Near-redundant configurations are removed. and the equivaien

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Ab initio calculations have been carried out for the T(3B,u) and V('BIu) states of ethylene in a planar nuclear conf@ration. A "double-zeta" gaussian basis, augmented by diffuse functions, was used. A wide variety of configuration interaction wavefunctions (including as many as 1605 configurations)

Statistical wavefunction method for high
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An approtimauon is proposed ior ulctitions of average propcrtics of high-lying vrbntronal states of polyatomrcs. The method employs a statisttul model for the wavefunctions. The appro\lmstron was tested apmst elact, extenrivc numcrid results for transition moment dlstnbutrons in two-mode model sysrc