Ionization potentials within semiempirical antisymmetrized product of strictly localized geminals approachстатья
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Дата последнего поиска статьи во внешних источниках: 18 июля 2013 г.
Аннотация:The APSLG-MINDO/3 method is evolved to reproduce the vertical ionization potentials for organic molecules. Two different schemes-one allowing for adjustment of the local electronic structure to the hole in each configuration and another one with a fixed local electronic structure are developed and implemented. These methods are applied to a series of normal hydrocarbons. The possibility of localization of a hole in the polyethylene cation is discussed. Vertical ionization potentials are also obtained for a set of organic molecules with heteroatoms. Their values together with degeneracy of ionized states are compared with the data of photoelectron spectroscopy. (C) 2001 John Wiley & Sons, Inc.