title: A new analytical potential energy surface for the singlet state of He2H+.
abstract: The analytic potential energy surface (APES) for the exchange reaction of HeH(+) (X(1)Σ(+)) + He at the lowest singlet state 1(1)A(∕) has been built. The APES is expressed as Aguado-Paniagua function based on the many-body expansion. Using the adaptive non-linear least-squares algorithm, the APES is fitted from 15 682 ab initio energy points calculated with the multireference configuration interaction calculation with a large d-aug-cc-pV5Z basis set. To testify the new APES, we calculate the integral cross sections for He + H(+)He (v = 0, 1, 2, j = 0) → HeH(+) + He by means of quasi-classical trajectory and compare them with the previous result in literature.
authors.affiliation: College of Physics and Electronics, Shandong Normal University, Jinan 250014, People's Republic of China.
authors.forename: Jing-Juan
authors.initials: JJ
authors.lastname: Liang
authors.forename: Chuan-Lu
authors.initials: CL
authors.lastname: Yang
authors.forename: Li-Zhi
authors.initials: LZ
authors.lastname: Wang
authors.forename: Qing-Gang
authors.initials: QG
authors.lastname: Zhang