物理化学学报Issue(4)：737-744,8.DOI:10.3866/PKU.WHXB201301311
ClF-分子离子的结构与势能函数
Structure and Potential Energy Function of ClF-Molecular Ion
摘要
Abstract
The molecular structure of the ground electronic state (X2Σ+) of 35ClF-and 37ClF-molecular ions have been calculated using single and double substitution quadratic configuration interaction calculations with the triple contribution [QCISD(T)] method and the simple and double excitation coupled-cluster theory with noniterative treatment with the triple excitations [CCSD(T)] method in combination with the correlation consistent basis sets aug-cc-pVXZ (X=D, T, Q, 5). Basis set extrapolation procedures were employed to estimate the complete basis set limit using results obtained with the CCSD(T) method. The analytical potential energy curves for the ground state of the systems were determined by fitting the data of single point energy scans that were calculated at the CCSD(T)/aug-cc-pVXZ (X=D, T, Q, 5) level of theory. The obtained potential energy curves correctly described the configuration and dissociation energy of the molecular ion and was wel reproduced by the Murrel-Sorbie function. The corresponding spectroscopic parameters for the ground states of 35ClF- and 37ClF- molecular ions were also deduced. Paral el computations were carried out for the neutral ClF radical on the same level of theory. The results were in good agreement with available experimental data. The consistency between our results and previously reported experimentally determined values demonstrated the feasibility of the theoretical approach performed in this work. The optimized equilibrium geometric parameters were further used to derive the electron affinities of the neutral ClF radical. The vertical detachment energy of ClF-was also determined. Based on computation results for ClF-, the vibrational levels and corresponding molecular constants for the X2Σ+states of 35ClF-and 37ClF-molecular ions were obtained by solving the radical Schrödinger equation of the nuclear motion.关键词
ClF-/势能曲线/解析势能函数/光谱常数/电子亲和能/振动能级Key words
ClF-/Potential energy curve/Analytical potential energy function/Spectroscopic parameter/Electron affinity/Vibrational level分类
化学化工引用本文复制引用
李松,陈善俊,朱德生,韦建军..ClF-分子离子的结构与势能函数[J].物理化学学报,2013,(4):737-744,8.基金项目
The project was supported by the Technology Creative Project of Excellent Middle&Young Team of Hubei Province, China (T201204), Excellent Young and Middle-Aged Talent of Education Burea of Hubei Province, China (Q20091215), and Scientific Research Starting Foundation for Ph. D. of Yangtze University, China.湖北省高等学校优秀中青年科技创新团队计划项目(T201204),湖北省教育厅优秀中青年人才项目(Q20091215)和长江大学博士启动项目资助 （T201204）
