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Localized molecular orbitals for excited states of polyenals, polyendials, and polyenones
Author(s) -
PitarchRuiz J.,
Evangelisti S.,
Maynau D.
Publication year - 2003
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.10766
Subject(s) - atomic orbital , localized molecular orbitals , molecular orbital , slater type orbital , excited state , valence bond theory , atomic physics , delocalized electron , wave function , chemistry , valence (chemistry) , molecular orbital theory , singlet state , natural bond orbital , complete active space , physics , molecular physics , quantum mechanics , molecule , electron
The work is focused on the generation of localized molecular orbitals for excited states. A recently developed a priori method based in a CAS‐SCF–type algorithm is applied. The method generates directly localized orbitals and can be applied to multireference wavefunctions. A detailed description of the performance of the method as well as the locality of the MOs for the example of the singlet n→π* (CO) excited state is given. It is in general possible to obtain local orbitals for the doubly occupied and virtual valence orbitals. The partial delocalization of the π* (CO) orbital is discussed, as is the effect of the use of different CAS spaces. The systems under study are polyenals, polyendials, and polyenones where the π* (CO) orbital interacts with the rest of the π system. © 2003 Wiley Periodicals, Inc. Int J Quantum Chem, 2004
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