The excited electronic states of all-trans-1,3,5-hexatriene

Marco A.C. Nascimento; William A. Goddard

doi:10.1016/0009-2614(79)80014-7

The excited electronic states of all-trans-1,3,5-hexatriene

Marco A.C. Nascimento
, William A. Goddard

California Institute of Technology

Résultats de recherche: Contribution à un journal › Article › Revue par des pairs

Résumé

Extensive configuration interaction calculations based on ab initio wavefunctions including diffuse basis functions are reported for all-trans-1,3,5-hexatriene. Using these results we have assigned the one-photon spectra of Gavin and Rice and the electron-impact spectra of Kuppermann, and we have confirmed the assignment of the two-photon spectra of El-Sayed. The valence 2 ¹A_g state is found to lie above the strongly allowed valence 1 ¹B_u state.

langue originale	Anglais
Pages (de - à)	197-200
Nombre de pages	4
journal	Chemical Physics Letters
Volume	60
Numéro de publication	2
Les DOIs	https://doi.org/10.1016/0009-2614(79)80014-7
état	Publié - 1 janv. 1979
Modification externe	Oui

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10.1016/0009-2614(79)80014-7

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title = "The excited electronic states of all-trans-1,3,5-hexatriene",

abstract = "Extensive configuration interaction calculations based on ab initio wavefunctions including diffuse basis functions are reported for all-trans-1,3,5-hexatriene. Using these results we have assigned the one-photon spectra of Gavin and Rice and the electron-impact spectra of Kuppermann, and we have confirmed the assignment of the two-photon spectra of El-Sayed. The valence 2 1Ag state is found to lie above the strongly allowed valence 1 1Bu state.",

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AU - Nascimento, Marco A.C.

AU - Goddard, William A.

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N2 - Extensive configuration interaction calculations based on ab initio wavefunctions including diffuse basis functions are reported for all-trans-1,3,5-hexatriene. Using these results we have assigned the one-photon spectra of Gavin and Rice and the electron-impact spectra of Kuppermann, and we have confirmed the assignment of the two-photon spectra of El-Sayed. The valence 2 1Ag state is found to lie above the strongly allowed valence 1 1Bu state.

AB - Extensive configuration interaction calculations based on ab initio wavefunctions including diffuse basis functions are reported for all-trans-1,3,5-hexatriene. Using these results we have assigned the one-photon spectra of Gavin and Rice and the electron-impact spectra of Kuppermann, and we have confirmed the assignment of the two-photon spectra of El-Sayed. The valence 2 1Ag state is found to lie above the strongly allowed valence 1 1Bu state.

U2 - 10.1016/0009-2614(79)80014-7

DO - 10.1016/0009-2614(79)80014-7

M3 - Article

AN - SCOPUS:0012610517

SN - 0009-2614

VL - 60

SP - 197

EP - 200

JO - Chemical Physics Letters

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IS - 2

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The excited electronic states of all-trans-1,3,5-hexatriene

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