TY - JOUR
T1 - Ab Initio Study of Spectroscopic Constants and Anharmonic Force Field of Hypochlorous Acid $HO^{35}Cl$
AU - Liu , Junjie
AU - Wang , Meishan
AU - Li , jing
AU - Ma , Meizhong
AU - Yang , Chuanlu
JO - Journal of Atomic and Molecular Sciences
VL - 2
SP - 103
EP - 112
PY - 2015
DA - 2015/06
SN - 6
DO - http://doi.org/10.4208/jams.041815.051515a
UR - https://global-sci.org/intro/article_detail/jams/8205.html
KW - Anharmonic force field, spectroscopy constant, Ab initio study, hypochlorous acid.
AB - <p style="text-align: justify;">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.</p>