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

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

中国物理B ›› 2012, Vol. 21 ›› Issue (7): 78202-078202.doi: 10.1088/1674-1056/21/7/078202

• INTERDISCIPLINARY PHYSICS AND RELATED AREAS OF SCIENCE AND TECHNOLOGY • 上一篇下一篇

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

曾晖, 赵俊

School of Physical Science and Technology, Yangtze University, Jingzhou 434023, China

收稿日期:2011-10-11 修回日期:2012-01-12 出版日期:2012-06-01 发布日期:2012-06-01
基金资助:
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).

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

Zeng Hui(曾晖) and Zhao Jun(赵俊)^†

School of Physical Science and Technology, Yangtze University, Jingzhou 434023, China

Received:2011-10-11 Revised:2012-01-12 Online:2012-06-01 Published:2012-06-01
Contact: Zhao Jun E-mail:zhaojun@yangtzeu.edu.cn
Supported by:
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).

摘要/Abstract

摘要： 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.

关键词: PO₂, Murrell--Sorbie function, many-body expansion theory, potential energy curve

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.

Key words: PO₂, Murrell--Sorbie function, many-body expansion theory, potential energy curve

中图分类号: (Chemical analysis and related physical methods of analysis)

82.80.-d

31.10.+z (Theory of electronic structure, electronic transitions, and chemical binding) 33.15.Fm (Bond strengths, dissociation energies)

曾晖, 赵俊. Theoretical study of structure and analytic potential energy function for the ground state of PO₂ molecule[J]. 中国物理B, 2012, 21(7): 78202-078202.

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[J]. Chin. Phys. B, 2012, 21(7): 78202-078202.

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

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

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