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ABINITIO POTENTIAL-ENERGY CURVES FOR THE MOLECULAR-IONS NEH+ AND ARH+
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UNSPECIFIED (1992) ABINITIO POTENTIAL-ENERGY CURVES FOR THE MOLECULAR-IONS NEH+ AND ARH+. MOLECULAR PHYSICS, 77 (2). pp. 279-290. ISSN 0026-8976.
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Abstract
Potential energy curves for the X1SIGMA+ ground states of the molecular ions NeH+ and ArH+ have been obtained from ab initio calculations in which large basis sets were used. Electron correlation was taken into account by the configuration interaction, MP2 and coupled-cluster methods. In order to get satisfactory agreement with experimental spectroscopic data it was found to be important to employ a size-consistent method for the treatment of electron correlation and to include a correction for the basis set superposition error. In the best calculations, transition wavenumbers are obtained within 0.3% of 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 | ||||
ISSN: | 0026-8976 | ||||
Official Date: | 10 October 1992 | ||||
Dates: |
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Volume: | 77 | ||||
Number: | 2 | ||||
Number of Pages: | 12 | ||||
Page Range: | pp. 279-290 | ||||
Publication Status: | Published |
Data sourced from Thomson Reuters' Web of Knowledge
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