title: Potential Energy Surfaces for the First Two Lowest-Lying Electronic States of the LiH2(+) System, and Dynamics of the H(+) + LiH ⇌ H2(+) + Li + Reactions.
abstract: Two new potential energy surfaces are established for the ground and first excited electronic states of the LiH2(+) system, which are important for the astrophysics-related H(+) + LiH(+) and H(+) + LiH reactions. The ab initio energy points are calculated using the complete active space self-consistent field and multireference configuration interaction method with aug-cc-pVQZ basis set. At each state, more than 40000 energy points are calculated. The spectroscopic constants of the diatoms and the topographical characters of the new surfaces are examined in detail, showing good agreement with the available literature results. The reaction probabilities, integral and differential cross sections, and rate constants for the H(+) + LiH ⇌ H2(+) + Li reactions are obtained by performing quantum dynamics calculations, and compared with the previous literature results. The reaction mechanisms are discussed in detail. It is shown that the new surfaces can be recommended for the dynamics study of the H(+) + LiH(+) and H(+) + LiH(+) reactions and other research including LiH2(+) based rovibrational spectra and cluster dynamics.
authors.affiliation: School of Chemical Engineering, Dalian University of Technology , Dalian 116023, China.|State Key Laboratory of Molecular Reaction Dynamics, Dalian Institute of Chemical Physics, Chinese Academy of Science , Dalian 116023, China.
authors.forename: Xiaohu
authors.initials: X
authors.lastname: He
authors.affiliation: State Key Laboratory of Molecular Reaction Dynamics, Dalian Institute of Chemical Physics, Chinese Academy of Science , Dalian 116023, China.
authors.forename: Shuangjiang
authors.initials: S
authors.lastname: Lv
authors.affiliation: Department of Mathematics, Quaid-I-Azam University , Islamabad 44000, Pakistan.|Nonlinear Analysis and Applied Mathematics (NAAM) Research Group, Department of Mathematics, Faculty of Science, King Abdulaziz University , Jeddah 21589, Saudi Arabia.
authors.forename: Tasawar
authors.initials: T
authors.lastname: Hayat
authors.affiliation: State Key Laboratory of Molecular Reaction Dynamics, Dalian Institute of Chemical Physics, Chinese Academy of Science , Dalian 116023, China.
authors.forename: Keli
authors.initials: K
authors.lastname: Han