点击次数：

论文类型：期刊论文

发表时间：2018-01-01

发表刊物：RSC ADVANCES

收录刊物：SCIE

卷号：8

期号：40

页面范围：22823-22834

ISSN号：2046-2069

摘要：The Be+(P-2) + H-2(X-1 sigma(+)(g)) BeH+(X-1 sigma(+)) + H(S-2) 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 1(2)A and 2(2)A of the BeH2+ system are constructed by using the neural network method. Ab initio 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 ab initio 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 Vd11 and Vd22 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.