Ab initio potential-energy curves for excited electronic states of the molecular ion AsC1+

Kim Gap-Sue; David M. Hirst

doi:10.1016/s0009-2614(96)01294-8

Ab initio potential-energy curves for excited electronic states of the molecular ion AsC1⁺

Kim Gap-Sue, David M. Hirst

Dharma College

University of Warwick

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

Abstract

This paper presents a comprehensive theoretical treatment of the low-lying electronic states of the molecular ion AsCl⁺ correlating with the lowest dissociation asymptote As⁺ (³P) + Cl (²P). All-electron CASSCF + CI calculations have been made with averaged atomic natural orbital basis sets. There are four bound states, namely X²Π, A²Π, 1 ⁴Σ^- and 1 ⁴Π. Spectroscopic constants are calculated for the bound states and are in good agreement with experimental data for the doublet states.

Original language	English
Pages (from-to)	134-138
Number of pages	5
Journal	Chemical Physics Letters
Volume	264
Issue number	1-2
DOIs	https://doi.org/10.1016/s0009-2614(96)01294-8
State	Published - 3 Jan 1997

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abstract = "This paper presents a comprehensive theoretical treatment of the low-lying electronic states of the molecular ion AsCl+ correlating with the lowest dissociation asymptote As+ (3P) + Cl (2P). All-electron CASSCF + CI calculations have been made with averaged atomic natural orbital basis sets. There are four bound states, namely X2Π, A2Π, 1 4Σ- and 1 4Π. Spectroscopic constants are calculated for the bound states and are in good agreement with experimental data for the doublet states.",

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N2 - This paper presents a comprehensive theoretical treatment of the low-lying electronic states of the molecular ion AsCl+ correlating with the lowest dissociation asymptote As+ (3P) + Cl (2P). All-electron CASSCF + CI calculations have been made with averaged atomic natural orbital basis sets. There are four bound states, namely X2Π, A2Π, 1 4Σ- and 1 4Π. Spectroscopic constants are calculated for the bound states and are in good agreement with experimental data for the doublet states.

AB - This paper presents a comprehensive theoretical treatment of the low-lying electronic states of the molecular ion AsCl+ correlating with the lowest dissociation asymptote As+ (3P) + Cl (2P). All-electron CASSCF + CI calculations have been made with averaged atomic natural orbital basis sets. There are four bound states, namely X2Π, A2Π, 1 4Σ- and 1 4Π. Spectroscopic constants are calculated for the bound states and are in good agreement with experimental data for the doublet states.

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JO - Chemical Physics Letters

JF - Chemical Physics Letters

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ER -

Ab initio potential-energy curves for excited electronic states of the molecular ion AsC1⁺

Abstract

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