Ab Initio Study of Spectroscopic Constants and Anharmonic Force Field of Hypochlorous Acid $HO^{35}Cl$
Year: 2015
Author: Junjie Liu, Meishan Wang, jing Li, Meizhong Ma, Chuanlu Yang
Journal of Atomic and Molecular Sciences, Vol. 6 (2015), Iss. 2 : pp. 103–112
Abstract
The molecular geometries, spectroscopy constants, and anharmonic force field of hypochlorous acid have been calculated at B3PW91, MP2, CCSD(T) levels of theory employing three basis sets, 6-311g(3df,2p), 6-311g(3df,3pd) and cc-pVQZ, respectively. The equilibrium structures, rotational constants, anharmonicity constants, vibration-rotation interaction constants, quartic and sextic centrifugal distortion constants are compared with the available experimental data. Coriolis coupling constants are also calculated here. The partial spectroscopy constants show that the MP2 represent an improvement over the results obtained from B3PW91. The CCSD(T) method is also a good choice to study the anharmonic force field of this molecule.
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Journal Article Details
Publisher Name: Global Science Press
Language: English
DOI: https://doi.org/10.4208/jams.041815.051515a
Journal of Atomic and Molecular Sciences, Vol. 6 (2015), Iss. 2 : pp. 103–112
Published online: 2015-01
AMS Subject Headings: Global Science Press
Copyright: COPYRIGHT: © Global Science Press
Pages: 10
Keywords: Anharmonic force field spectroscopy constant Ab initio study hypochlorous acid.
Author Details
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