Ionization potentials within semiempirical antisymmetrized product of strictly localized geminals approach

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 i...

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Bibliographic Details
Published inInternational journal of quantum chemistry Vol. 85; no. 3; pp. 109 - 117
Main Authors Tokmachev, A. M., Tchougréeff, A. L., Misurkin, I. A.
Format Journal Article
LanguageEnglish
Published New York John Wiley & Sons, Inc 2001
Subjects
configuration interaction
geminals
ionization potentials
local electronic structure
semiempirical method
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Summary: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. © 2001 John Wiley & Sons, Inc. Int J Quantum Chem, 2001
Bibliography:ArticleID:QUA1060
RFBR - No. 99-03-33176
ark:/67375/WNG-FP0N4RPG-V
Haldor Topsøe A/S
istex:7AAE6282D0EDDF39FC3EB4D7B6B80A0947854933
ISSN:0020-7608
1097-461X
DOI:10.1002/qua.1060