A new analytical potential energy surface for the singlet state of He2H+ |
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Authors: | Liang Jing-Juan Yang Chuan-Lu Wang Li-Zhi Zhang Qing-Gang |
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Affiliation: | College of Physics and Electronics, Shandong Normal University, Jinan 250014, People's Republic of China. |
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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. |
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