Spectroscopic properties of molecular anions of astrophysical and laboratory interest |
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| Institution: | 1. Department of Chemistry, Jamia Millia Islamia, New Delhi 110025, India;2. Department of Chemistry, University of Delhi, New Delhi 110007, India;1. Tokyo University of Science, Yamaguchi, Japan;2. Tokyo University of Science, Japan;3. DIC Corp., Japan;4. Liquid Crystal Institute and Chemical Physics Interdisciplinary Program, Kent State University, United States;1. Department of Mechanical Engineering, Shiv Nadar University, Dadri, UP, India;2. Department of Life Sciences, Shiv Nadar University, Dadri, UP, India;3. Department of Materials Engineering, Indian Institute of Science (IISc), Bangalore, KA, India;4. Department of Chemical Engineering, Institute of Chemical Technology (ICT Mumbai – IOC), Odisha Campus, Bhubaneswar, OR, India |
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| Abstract: | Spectroscopic constants and molecular properties of the selected six diatomic anions of astrophysical and laboratory interest namely, FO−, CCl−, NS−, ClO−, ClF− and AlS− 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 ClF− and AlS− are first reported. |
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