TY - JOUR
T1 - Theoretical study of the π → π * excited states of linear polyene radical cations and dications
AU - Kawashima, Yukio
AU - Nakayama, Kenichi
AU - Nakano, Haruyuki
AU - Hirao, Kimihiko
N1 - Funding Information:
The present research is supported in part by a grant-in-aid from the Ministry of Education, Science and Culture and by a grant from the New Energy and Industrial Technology Development Organization (NEDO). One of the authors (KH) also thanks the grant from the Kawasaki Steel 21st Century Foundation. The computations were carried out on IBM SP2 workstations at IML. The CASSCF reference wave-functions were obtained by MOLPRO [ 141 and HOND096 [ 151. The perturbation calculations were performed with the MR2D program [ 161.
PY - 1997/3/14
Y1 - 1997/3/14
N2 - Multireference Møller-Plesset theory is applied to the study of the valence π → π * excited states of radical cations and dications of butadiene, hexatriene, octatetraene and decapentaene. The present theory satisfactorily describes the low-lying excited states of cations within an error of 0.1 eV. Theory confirms the general tendency observed in carotenoids that the first transition of the dications of polyenes is at a higher energy than the intense transition of the radical cations and at a lower energy than the first allowed transition of the neutral species.
AB - Multireference Møller-Plesset theory is applied to the study of the valence π → π * excited states of radical cations and dications of butadiene, hexatriene, octatetraene and decapentaene. The present theory satisfactorily describes the low-lying excited states of cations within an error of 0.1 eV. Theory confirms the general tendency observed in carotenoids that the first transition of the dications of polyenes is at a higher energy than the intense transition of the radical cations and at a lower energy than the first allowed transition of the neutral species.
UR - https://www.scopus.com/pages/publications/0031567061
UR - https://www.scopus.com/pages/publications/0031567061#tab=citedBy
U2 - 10.1016/S0009-2614(97)00084-5
DO - 10.1016/S0009-2614(97)00084-5
M3 - Article
AN - SCOPUS:0031567061
SN - 0009-2614
VL - 267
SP - 82
EP - 90
JO - Chemical Physics Letters
JF - Chemical Physics Letters
IS - 1-2
ER -