Citation: LI Song, CHEN Shan-Jun, ZHU De-Sheng, WEI Jian-Jun. Structure and Potential Energy Function of ClF^- Molecular Ion[J]. Acta Physico-Chimica Sinica doi: 10.3866/PKU.WHXB201301311 shu

Structure and Potential Energy Function of ClF^- Molecular Ion

1.
1 College of Physical Science and Technology, Yangtze University, Jingzhou 434023, Hubei Province, P. R. China;
2 Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, Sichuan Province, P. R. China

Received Date: 6 November 2012
Available Online: 31 January 2013
Fund Project: 湖北省高等学校优秀中青年科技创新团队计划项目(T201204) (T201204) 湖北省教育厅优秀中青年人才项目(Q20091215) (Q20091215)

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 well reproduced by the Murrell-Sorbie function. The corresponding spectroscopic parameters for the ground states of ³⁵ClF^- and ³⁷ClF^- molecular ions were also deduced. Parallel computations were carried out for the neutral ClF radical on the same level of theory. The results were in od 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 Schr?dinger equation of the nuclear motion.
- ClF^-,
- Potential energy curve,
- Analytical potential energy function,
- Spectroscopic parameter,
- Electron affinity,
- Vibrational level
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通讯作者: 陈斌, bchen63@163.com

1.
沈阳化工大学材料科学与工程学院沈阳 110142

Structure and Potential Energy Function of ClF- Molecular Ion

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通讯作者: 陈斌, bchen63@163.com

Structure and Potential Energy Function of ClF^- Molecular Ion