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Ab initio potential energy surfaces for excited states of the OCS+ molecular ion
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UNSPECIFIED (2006) Ab initio potential energy surfaces for excited states of the OCS+ molecular ion. MOLECULAR PHYSICS, 104 (1). pp. 55-60. doi:10.1080/00268970500373304 ISSN 0026-8976.
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Official URL: http://dx.doi.org/10.1080/00268970500373304
Abstract
Potential energy surfaces for the X(2)Pi, A(2)Pi, B(2)Sigma(+), C2 Sigma(+), (4)Sigma(-), (2)Sigma(-) and (2)Delta states of the OCS+ molecular ion have been calculated by the multi-reference configuration interaction method with the correlation consistent cc-pVTZ basis set. The (4)Sigma(-), (2)Sigma(-) and (2)Delta surfaces are repulsive. Contour plots of the surfaces and loci of intersection are presented. Although the A(2)Pi and B(2)Sigma(+) surfaces are intersected by the (4)Sigma(-) surface, spin-orbit coupling is expected to be unimportant and dissociation via non-adiabatic transitions directly from these states to the (4)Sigma(-) surface is unlikely to be the primary mechanism.
Item Type: | Journal Article | ||||
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Subjects: | Q Science > QC Physics | ||||
Journal or Publication Title: | MOLECULAR PHYSICS | ||||
Publisher: | TAYLOR & FRANCIS LTD | ||||
ISSN: | 0026-8976 | ||||
Official Date: | 10 January 2006 | ||||
Dates: |
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Volume: | 104 | ||||
Number: | 1 | ||||
Number of Pages: | 6 | ||||
Page Range: | pp. 55-60 | ||||
DOI: | 10.1080/00268970500373304 | ||||
Publication Status: | Published |
Data sourced from Thomson Reuters' Web of Knowledge
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