title: A new potential energy surface of LiHCl system and dynamic studies for the Li(2S) + HCl(X1Σ+) → LiCl(X1Σ+) + H(2S) reaction.
abstract: A new global potential energy surface (PES) is constructed for the ground state of LiHCl system based on high-quality ab initio energy points calculated using multi-reference configuration interaction calculations with the Davidson correction. The AVQZ and WCVQZ basis sets are employed for H and Li atoms, respectively. To compensate the relativistic effects of heavy element, the AWCVQZ-DK basis set is employed for Cl atom. The neural network method is used for fitting the PES, and the root mean square error is small (1.36 × 10-2eV). The spectroscopic constants of the diatoms obtained from the new PES agree well with experimental data. The geometric characteristics of the transition state and the complex are examined and compared with the previous theoretical values. To study the reaction dynamics of the Li(2S) + HCl(X1Σ+) → LiCl(X1Σ+) + H(2S) reaction, quantum reactive scattering dynamics calculations using collection reactant-coordinate-based wave packet method are conducted based on the new PES. The results of the reaction probabilities indicate that a small barrier exists along the reaction path as observed from the PES. The integral cross section curves reveal that the product molecule LiCl is easily excited. In addition, the reaction is dominated by forward scattering, and similar pattern is observed from Becker's experiment.
authors.affiliation: Key Laboratory of Materials Modification by Laser, Electron, and Ion Beams (Ministry of Education), School of Physics and Optoelectronic Technology, Dalian University of Technology, Dalian 116024, People's Republic of China.
authors.forename: Di
authors.initials: D
authors.lastname: He
authors.affiliation: Key Laboratory of Materials Modification by Laser, Electron, and Ion Beams (Ministry of Education), School of Physics and Optoelectronic Technology, Dalian University of Technology, Dalian 116024, People's Republic of China.
authors.forename: Jiuchuang
authors.initials: J
authors.lastname: Yuan
authors.affiliation: Key Laboratory of Materials Modification by Laser, Electron, and Ion Beams (Ministry of Education), School of Physics and Optoelectronic Technology, Dalian University of Technology, Dalian 116024, People's Republic of China.
authors.forename: Huixing
authors.initials: H
authors.lastname: Li
authors.affiliation: Key Laboratory of Materials Modification by Laser, Electron, and Ion Beams (Ministry of Education), School of Physics and Optoelectronic Technology, Dalian University of Technology, Dalian 116024, People's Republic of China.
authors.forename: Maodu
authors.initials: M
authors.lastname: Chen