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AN AB-INITIO STUDY OF THE EXCITED-STATES OF THE MOLECULAR-IONS NF+ AND PCL+
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UNSPECIFIED (1995) AN AB-INITIO STUDY OF THE EXCITED-STATES OF THE MOLECULAR-IONS NF+ AND PCL+. MOLECULAR PHYSICS, 86 (5). pp. 1183-1193. ISSN 0026-8976.
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Abstract
This paper presents a comprehensive theoretical treatment of the low-lying electronic stales of the molecular ions NF+ and PCl+ correlating with the lowest dissociation asymptote N+, P+ (P-3) + F; Cl(P-2). CASSCF + CI calculations have been made with the correlation-consistent valence quadruple-zeta basis sets. Relatively few states (X(2) Pi, A(2) Pi, 1(4) Sigma(-), 1(4) Pi) are bound. Spectroscopic constants are calculated for the bound states, and it is suggested that the A(2) Pi --> X(2) Pi system should be observable for NF+.
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: | 10 December 1995 | ||||
Dates: |
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Volume: | 86 | ||||
Number: | 5 | ||||
Number of Pages: | 11 | ||||
Page Range: | pp. 1183-1193 | ||||
Publication Status: | Published |
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