Theoretical Study of the Spectroscopic Constant and Anharmonic Force Field of PO−2
Year: 2015
Author: Pengfei Wang, Chonghai Qi, Meishan Wang, Chuanlu Yang, jing Li
Journal of Atomic and Molecular Sciences, Vol. 6 (2015), Iss. 2 : pp. 92–102
Abstract
The equilibrium structure, spectroscopy constants and anharmonic force field of PO−2 anion have been investigated at MP2, B3LYP, B3P86, B3PW91 methods employing three basis sets, 6-311++G(2d,2p), 6-311++G(3df,3pd) and cc-pVQZ, respectively. The computed geometries, rotational constants, vibration-rotation interaction constants, quartic centrifugal distortion constants, and coriolis coupling constants of PO−2 are compared with the available experimental or theoretical data. The fundamental frequencies, rotational constants of ground state, sextic centrifugal distortion constants, cubic and quartic force constants of PO−2 are firstly predicted. The calculated results show that the B3P86/6-311++G(3df, 3pd) results are in excellent agreement with experiment and represent a substantial improvement over the results obtained from MP2. The other DFTmethods are also advisable choices to study the anharmonic force field of PO−2. The predicted spectroscopic constants may provide the useful data for the experiment studies of the corresponding spectroscopic constants of PO−2.
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Journal Article Details
Publisher Name: Global Science Press
Language: English
DOI: https://doi.org/10.4208/jams.040315.050415a
Journal of Atomic and Molecular Sciences, Vol. 6 (2015), Iss. 2 : pp. 92–102
Published online: 2015-01
AMS Subject Headings: Global Science Press
Copyright: COPYRIGHT: © Global Science Press
Pages: 11
Keywords: PO−2 anion ab initio calculations spectroscopic constants anharmonic force field.
Author Details
Pengfei Wang Email
Chonghai Qi Email
Meishan Wang Email
Chuanlu Yang Email
jing Li Email