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Ab initio potential-energy curves for excited electronic states of the molecular ion AsCl+
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UNSPECIFIED (1997) Ab initio potential-energy curves for excited electronic states of the molecular ion AsCl+. CHEMICAL PHYSICS LETTERS, 264 (1-2). pp. 134-138. ISSN 0009-2614.
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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+ (P-3) + Cl(P-2). All-electron CASSCF + CI calculations have been made with averaged atomic natural orbital basis sets. There are four bound states, namely X(2) Pi, A(2) Pi, 1(4) Sigma(-) and 1(4) Pi. Spectroscopic constants are calculated for the bound states and are in good agreement with experimental data for the doubler states.
Item Type: | Journal Article | ||||
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Subjects: | Q Science > QD Chemistry Q Science > QC Physics |
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Journal or Publication Title: | CHEMICAL PHYSICS LETTERS | ||||
Publisher: | ELSEVIER SCIENCE BV | ||||
ISSN: | 0009-2614 | ||||
Official Date: | 3 January 1997 | ||||
Dates: |
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Volume: | 264 | ||||
Number: | 1-2 | ||||
Number of Pages: | 5 | ||||
Page Range: | pp. 134-138 | ||||
Publication Status: | Published |
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