物理学报2011，Vol.60Issue(6)：258-263,6.
TiO基态(X3Δr)的势能函数与光谱常数
Spectroscopic parameters and potential energy function of the ground state of TiO (X3Δr)
摘要
Abstract
Based on the theory of atomic and molecular statics, the reasonable dissociation limit for the ground state of TiO is derived. The structural optimization and the frequence analysis for the ground state (X3 △r) of TiO molecule are performed using different density functional theory methods or MP2, MP4 methods with the different basis sets. By comparison with the above calculation results, the conclusion is obtained that the B3LYP method with 6-311 + G basis set for 0 atom and 6-311 + + G* * basis set for Ti atom is the most suitable for the geometric structure, vibrational frequence and dissociation energy calculation. The analytical potential energy curve for the ground state (X △r) of TiO molecule is scanned using the chosen method, and then fitted to the Murrell-Sortie function using least squares fitting. Finally the spectroscopic constants related to the analytical potential energy function are calculated. All calculation results are in good agreement with the experimental data.关键词
TiO/势能函数/光谱常数/密度泛函理论Key words
TiO/ potential energy function/ spectroscopic parameters/ density functional theory引用本文复制引用
魏洪源,熊晓玲,刘国平,罗顺忠..TiO基态(X3Δr)的势能函数与光谱常数[J].物理学报,2011,60(6):258-263,6.基金项目
核废物与环境安全国防重点学科实验室基金(批准号:09ZXSK02)、中国工程物理研究院核物理与化学研究所科技创新基金(批准号:2009CX02)和中国工程物理研究院科学技术发展基金(批准号:2010B0301036)资助的课题. （批准号:09ZXSK02）
