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EXCITED-STATES OF THE PF+ AND NCL+ IONS - A THEORETICAL TREATMENT
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UNSPECIFIED (1995) EXCITED-STATES OF THE PF+ AND NCL+ IONS - A THEORETICAL TREATMENT. MOLECULAR PHYSICS, 85 (3). pp. 463-475. ISSN 0026-8976.
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Abstract
This paper presents a comprehensive theoretical treatment of the low-lying electronic states of the molecular ions PF+ and NCl+. CASSCF + CI calculations have been made with the correlation-consistent valence triple-zeta basis sets. For PF+ only four states (X (II)-I-2, A (2) Sigma(+), 1 (II)-I-4, 1 (4) Sigma(-)) states have bound potential energy curves. In the case of NCl+ there are many more bound states, namely X (II)-I-2, 2 (II)-I-2, 3 (II)-I-2, 2 (2) Sigma(+), 2 (2) Sigma(-), (2) Delta, 1 (II)-I-4, 1 (4) Sigma(-). Spectroscopic constants have been calculated for these states and should be reasonable predictions for the experimental values.
Item Type: | Journal Article | ||||
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Subjects: | Q Science > QC Physics | ||||
Journal or Publication Title: | MOLECULAR PHYSICS | ||||
Publisher: | TAYLOR & FRANCIS LTD LONDON | ||||
ISSN: | 0026-8976 | ||||
Official Date: | 20 June 1995 | ||||
Dates: |
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Volume: | 85 | ||||
Number: | 3 | ||||
Number of Pages: | 13 | ||||
Page Range: | pp. 463-475 | ||||
Publication Status: | Published |
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