CHANGES IN THE ELECTRONIC-STRUCTURES OF TRANS-POLYENES IN THE 1(1)A(G) AND 2(1)A(G) STATES INDUCED BY MOLECULAR VIBRATIONS

Authors
TORII H TASUMI M
Citation
H. Torii et M. Tasumi, CHANGES IN THE ELECTRONIC-STRUCTURES OF TRANS-POLYENES IN THE 1(1)A(G) AND 2(1)A(G) STATES INDUCED BY MOLECULAR VIBRATIONS, Chemical physics letters, 260(1-2), 1996, pp. 195-200
Citations number
24
Categorie Soggetti
Physics, Atomic, Molecular & Chemical
Journal title
Chemical physics letters → ACNP
ISSN journal
00092614
Volume
260
Issue
1-2
Year of publication
1996
Pages
195 - 200
Database
ISI
SICI code
0009-2614(1996)260:1-2<195:CITEOT>2.0.ZU;2-C
Abstract
The potential energy curves and changes in electronic structures along a coordinate consisting of C=C stretching and C-C shrinking are exami ned for the 1 (1)A(g) and 2 (1)A(g) states of trans-polyenes ranging f rom hexatriene to dodecahexaene by the ab initio molecular orbital met hod. The shapes of the calculated potential energy curves of the 1 (1) A(g) state indicate that they evolve into the double-minimum potential energy curve of trans-polyacetylene. It is likely that the character of the 2 (1)A(g) state in a short polyene is transferred to one of the potential energy minima in the 1 (1)A(g) state of a long polyene.