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

Theoretical study of the structure and analytic potential energy function for the ground state of the PO2 molecule
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摘要 In this paper, the energy, equilibrium geometry, and harmonic frequency of the ground electronic state of PO2 are computed using the B3LYP, B3P86, CCSD(T), and QCISD(T) methods in conjunction with the 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 PO 2 molecule. It is shown that the ground state of the PO2 molecule has C2v symmetry and its ground electronic state is X2 A1 . The equilibrium parameters of the structure are R P O = 0.1465 nm, ∠OPO = 134.96°, and the dissociation energy is Ed = 19.218 eV. The bent vibrational frequency ν 1 = 386 cm-1 , symmetric stretching frequency ν 2 = 1095 cm-1 , and asymmetric stretching frequency ν 3 = 1333 cm-1 are obtained. On the basis of atomic and molecular reaction statics, a reasonable dissociation limit for the ground state of the PO2 molecule is determined. Then the analytic potential energy function of the PO2 molecule is derived using many-body expansion theory. The potential curves correctly reproduce the configurations and the dissociation energy for the PO2 molecule. In this paper, the energy, equilibrium geometry, and harmonic frequency of the ground electronic state of PO2 are computed using the B3LYP, B3P86, CCSD(T), and QCISD(T) methods in conjunction with the 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 C2v symmetry and its ground electronic state is X2A1. The equilibrium parameters of the structure are Rp-o = 0.1465 am, ZOPO = 134.96°, and the dissociation energy is Ed = 19.218 eV. The bent vibrational frequency Ul = 386 cm-1, symmetric stretching frequency v2 = 1095 cm-1, and asymmetric stretching frequency ua = 1333 em-1 are obtained. On the basis of atomic and molecular reaction statics, a reasonable dissociation limit for the ground state of the PO2 molecule is determined. Then the analytic potential energy function of the PO2 molecule is derived using many-body expansion theory. The potential curves correctly reproduce the configurations and the dissociation energy for the PO2 molecule.
作者 曾晖 赵俊 Zeng Hui and Zhao Jun School of Physical Science and Technology, Yangtze University, Jingzhou 434023, China
出处 《中国物理B:英文版》 SCIE EI CAS CSCD 2012年第7期575-580,共6页 Chinese Physics
基金 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).
关键词 解析势能函数 分子反应 结构参数 氧分压 基态 CCSD(T) 弯曲振动频率 伸缩振动频率 PO2, Murrell-Sorbie function, many-body expansion theory, potential energy curve
作者简介 Corresponding author. E-mail: zhaojun@yangtzeu.edu.cn
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