Global Diabatic Potential Energy Surfaces for the BeH System and Dynamics Studies on the Be(P) + H(XΣ ) → BeH(XΣ) + H(S) Reaction

Overview

Journal RSC Adv

Publisher Royal Society of Chemistry

Specialty Chemistry

Date 2022 May 11

PMID 35539737

Authors

Zijiang Yang

Jiuchuang Yuan

Shufen Wang

Maodu Chen

Affiliations

Soon will be listed here.

Abstract

The Be(P) + H(XΣ ) → BeH(XΣ) + H(S) reaction has great significance for studying diabatic processes and ultracold chemistry. The first global diabatic potential energy surfaces (PESs) which are correlated with the lowest two adiabatic states 1A' and 2A' of the BeH system are constructed by using the neural network method. energy points are calculated using the multi-reference configuration interaction method with the Davidson correction and AVQZ basis set. The diabatic energies are obtained from the transformation of data based on the dipole moment operators. The topographical characteristics of the diabatic PESs are described in detail, and the positions of crossing between the and are pinpointed. On new diabatic PESs, the time-dependent quantum wave packet method is carried out to study the mechanism of the title reaction. The results of dynamics calculations indicate the reaction has no threshold and the product BeH is excited to high vibrational states easily. In addition, the product BeH tends to backward scattering at most collision energies.

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