Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
9590831 | Journal of Molecular Structure: THEOCHEM | 2005 | 6 Pages |
Abstract
Spectroscopic constants and molecular properties of the selected six diatomic anions of astrophysical and laboratory interest namely, FOâ, CClâ, NSâ, ClOâ, ClFâ and AlSâ in their ground state have been studied in detail using hybrid HF/DF B3LYP method. The effect of basis set on spectroscopic properties has been studied with systematic improvement of basis set from aug-cc-pVDZ to aug-cc-pV5Z. The values of the spectroscopic constants and molecular properties obtained with these basis sets have been extrapolated to the complete basis set (CBS) limit. The spectroscopic properties calculated with the aug-cc-pV5Z basis set are very close to those at the CBS limit and these values agree very well with the theoretical and experimental results wherever available. Many of the spectroscopic constants and molecular properties of these anions are new and in particular those for ClFâ and AlSâ are first reported.
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Physical Sciences and Engineering
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Physical and Theoretical Chemistry
Authors
S. Midda, A.K. Das,