Theoretical study of structure and analytic potential energy function for the ground state of PO2 molecule

doi:10.1088/1674-1056/21/7/078202

Abstract In this paper, the energy, the equilibrium geometry, and the harmonic frequency of the ground electronic state of PO₂ are computed using B3LYP, B3P86, CCSD(T), and QCISD(T) methods in conjunction with 6-311++G(3df, 3pd) and cc-pVTZ basis sets. A comparison between the computational results and the experimental values indicates that the B3P86/6-311++G(3df, 3pd) method can give better energy calculation results for the PO₂ molecule. It is shown that the ground state of the PO₂ molecule has C_2v symmetry and its ground electronic state is X²A₁. The equilibrium parameters of the structure are R_P-O=0.1465 nm, d=19.218 eV. The bent vibrational frequency ν₁=386 cm^-1, the symmetric stretching frequency ν₂=1095 cm^-1, and the asymmetric stretching frequency ν₃=1333 cm^-1 are obtained. On the basis of atomic and molecular reaction statics, the reasonable dissociation limit for the ground state of the PO₂ molecule is determined. Then the analytic potential energy function of the PO₂ molecule is first derived by using the many-body expansion theory. The potential curves correctly reproduce the configurations and the dissociation energy for the PO₂ molecule.

Keywords: PO₂ Murrell--Sorbie function many-body expansion theory potential energy curve

Received: 11 October 2011
Revised: 12 January 2012
Accepted manuscript online:

PACS:	82.80.-d	(Chemical analysis and related physical methods of analysis)
	31.10.+z	(Theory of electronic structure, electronic transitions, and chemical binding)
	33.15.Fm	(Bond strengths, dissociation energies)

Fund: Project supported by the National Natural Science Foundation of China (Grant No. 11047176 ) and the Research Foundation of Education Bureau of Hubei Province, China (Grant Nos. Q20111305 and B20101303).

Corresponding Authors: Zhao Jun
E-mail: zhaojun@yangtzeu.edu.cn

Cite this article:

Zeng Hui(曾晖) and Zhao Jun(赵俊) Theoretical study of structure and analytic potential energy function for the ground state of PO₂ molecule 2012 Chin. Phys. B 21 078202

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Theoretical study of structure and analytic potential energy function for the ground state of PO2 molecule

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Theoretical study of structure and analytic potential energy function for the ground state of PO₂ molecule