The Rydberg states of trans-1,3-5-hexatriene from ab initio and configuration interaction calculations

Marco A.C. Nascimento; William A. Goddard

doi:10.1016/0301-0104(80)85117-2

The Rydberg states of trans-1,3-5-hexatriene from ab initio and configuration interaction calculations

Marco A.C. Nascimento
, William A. Goddard

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

Abstract

Self-consistent ab initio and configuration interaction (CI) calculations are presented for the Rydberg states of the trans-1,3,5-hexatriene molecule. Seven Rydberg series were identified, four optically allowed (ns, nd_s², nd₂₉) and three optically forbidden (np_z, np_y, np_z). These present results plus previous calculations on the valence states are used to assign the transitions observed in the ultraviolet (UV), electron-impact (EI) and two-photon spectra of this molecule.

Original language	English
Pages (from-to)	265-277
Number of pages	13
Journal	Chemical Physics
Volume	53
Issue number	3
DOIs	https://doi.org/10.1016/0301-0104(80)85117-2
Publication status	Published - 1 Dec 1980
Externally published	Yes

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title = "The Rydberg states of trans-1,3-5-hexatriene from ab initio and configuration interaction calculations",

abstract = "Self-consistent ab initio and configuration interaction (CI) calculations are presented for the Rydberg states of the trans-1,3,5-hexatriene molecule. Seven Rydberg series were identified, four optically allowed (ns, nds2, nd29) and three optically forbidden (npz, npy, npz). These present results plus previous calculations on the valence states are used to assign the transitions observed in the ultraviolet (UV), electron-impact (EI) and two-photon spectra of this molecule.",

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AU - Nascimento, Marco A.C.

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N2 - Self-consistent ab initio and configuration interaction (CI) calculations are presented for the Rydberg states of the trans-1,3,5-hexatriene molecule. Seven Rydberg series were identified, four optically allowed (ns, nds2, nd29) and three optically forbidden (npz, npy, npz). These present results plus previous calculations on the valence states are used to assign the transitions observed in the ultraviolet (UV), electron-impact (EI) and two-photon spectra of this molecule.

AB - Self-consistent ab initio and configuration interaction (CI) calculations are presented for the Rydberg states of the trans-1,3,5-hexatriene molecule. Seven Rydberg series were identified, four optically allowed (ns, nds2, nd29) and three optically forbidden (npz, npy, npz). These present results plus previous calculations on the valence states are used to assign the transitions observed in the ultraviolet (UV), electron-impact (EI) and two-photon spectra of this molecule.

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U2 - 10.1016/0301-0104(80)85117-2

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ER -

The Rydberg states of trans-1,3-5-hexatriene from ab initio and configuration interaction calculations

Abstract

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