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
曾晖, 赵俊
Zeng Hui(曾晖) and Zhao Jun(赵俊)†
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 C2v symmetry and its ground electronic state is X2A1. The equilibrium parameters of the structure are RP-O=0.1465 nm,
中图分类号: (Chemical analysis and related physical methods of analysis)