Theoretical study of the π → π * excited states of linear polyene radical cations and dications

Yukio Kawashima; Kenichi Nakayama; Haruyuki Nakano; Kimihiko Hirao

doi:10.1016/S0009-2614(97)00084-5

Theoretical study of the π → π * excited states of linear polyene radical cations and dications

Yukio Kawashima
, Kenichi Nakayama
, Haruyuki Nakano
, Kimihiko Hirao

Research output: Contribution to journal › Article › peer-review

41 Citations (Scopus)

Abstract

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.

Original language	English
Pages (from-to)	82-90
Number of pages	9
Journal	Chemical Physics Letters
Volume	267
Issue number	1-2
DOIs	https://doi.org/10.1016/S0009-2614(97)00084-5
Publication status	Published - Mar 14 1997
Externally published	Yes

All Science Journal Classification (ASJC) codes

General Physics and Astronomy
Physical and Theoretical Chemistry

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10.1016/S0009-2614(97)00084-5

Cite this

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title = "Theoretical study of the π → π * excited states of linear polyene radical cations and dications",

abstract = "Multireference M{\o}ller-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.",

author = "Yukio Kawashima and Kenichi Nakayama and Haruyuki Nakano and Kimihiko Hirao",

note = "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.",

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doi = "10.1016/S0009-2614(97)00084-5",

language = "English",

volume = "267",

pages = "82--90",

journal = "Chemical Physics Letters",

issn = "0009-2614",

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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 -

Theoretical study of the π → π * excited states of linear polyene radical cations and dications

Abstract

All Science Journal Classification (ASJC) codes

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