Ab Initio Study of Spectroscopic Constants and Anharmonic Force Field of Hypochlorous Acid $HO^{35}Cl$

Authors

  • Junjie Liu School of Physics and Photoelectrical Engineering, Ludong University, Yantai 264025, China
  • Meishan Wang School of Physics and Optoelectronics Engineering, Ludong University, Yantai 264025, China
  • jing Li College of Science, Yanshan University, Qinhuangdao 066004, China
  • Meizhong Ma School of Physics and Photoelectrical Engineering, Ludong University, Yantai 264025, China
  • Chuanlu Yang School of Physics and Optoelectronic Engineering, Ludong University, Yantai 264025, People’s Republic of China

DOI:

https://doi.org/10.4208/jams.041815.051515a

Keywords:

Anharmonic force field, spectroscopy constant, Ab initio study, hypochlorous acid.

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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Published

2015-06-01

Issue

Vol. 6 No. 2 (2015)

Section

Articles