Accurate global adiabatic potential energy surface for the ground state of AlH2+ by extrapolation to the complete basis set limit

Abstract

ABSTRACT has very important research significance as the intermediate product of free radical . However, in Bell and Simons's [J. Phys. Chem. A. 103, 539–549 (1999)] study about , the maximum value of the integral cross section is about twice as large as the experimental value, which is caused by the lack of a precise global potential energy surface. An accurate full three-dimensional global potential energy surface for the electronic ground state of is reported in this paper by fitting a large amount of ab initio energies extrapolated to the complete basis set limit, which calculated based on aug-cc-pV(Q,5)Z basis sets and the multi-reference configuration interaction method with Davidson correction. The main geomorphic features of the novel potential energy surface are carefully investigated and have a great agreement with previous works. For examining the correctness of the new potential energy surface, based on the reaction , the integral cross section is calculated by employing the time-dependent wave packet theory and quasi-classical trajectory method. The dynamic results of two methods are in good agreement with the experimental values, which indicates the novel potential energy surface perfectly solves the divergence between the theoretical and the experimental value.