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Structure of the T 1 ‐state wave function of linear polyenes
Author(s) -
Takahashi Ohgi,
Watanabe Masayuki,
Kikuchi Osamu
Publication year - 1998
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/(sici)1097-461x(1998)67:2<101::aid-qua4>3.0.co;2-z
Subject(s) - homo/lumo , excited state , chemistry , molecular orbital , wave function , planar , computational chemistry , atomic orbital , molecular physics , physics , atomic physics , molecule , quantum mechanics , electron , organic chemistry , computer graphics (images) , computer science
Configuration interaction singles (CIS) calculations of the planar T 1 state of hexatriene, octatetraene, decapentaene, and dodecahexaene showed that the (HOMO− i )→(LUMO+ i ) type single excitations contribute significantly. This is attributed to the similarity of the HOMO, LUMO, and HOMO− i , LUMO+ i overlap densities which stem from nodal properties of the π molecular orbitals. CASSCF calculations for hexatriene and octatetraene also showed remarkable contributions of the (HOMO− i )→(LUMO+ i ) type singly excited configurations. © 1998 John Wiley & Sons, Inc. Int J Quant Chem 67: 101–106, 1998