@Article{JAMS-6-2,
author = {Wang, Pengfei and Qi, Chonghai and Wang, Meishan and Yang, Chuanlu and jing, Li},
title = {Theoretical Study of the Spectroscopic Constant and Anharmonic Force Field of $PO^-_2$},
journal = {Journal of Atomic and Molecular Sciences},
year = {2015},
volume = {6},
number = {2},
pages = {92--102},
abstract = {<p style="text-align: justify;">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 $PO^-_2.$</p>},
issn = {2079-7346},
doi = {https://doi.org/10.4208/jams.040315.050415a},
url = {https://global-sci.com/article/74261/theoretical-study-of-the-spectroscopic-constant-and-anharmonic-force-field-of-po-2}
}