ISSN:
0020-7608
Keywords:
linear polyene
;
T1 state
;
wave function
;
CIS
;
CASSCF
;
Chemistry
;
Theoretical, Physical and Computational Chemistry
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
Configuration interaction singles (CIS) calculations of the planar T1 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
Additional Material:
1 Ill.
Type of Medium:
Electronic Resource
