Shu Yajian, Zhao Hailin, Sun Zhigang
State Key Laboratory of Molecular Reaction Dynamics, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian 116023, China.
University of Chinese Academy of Sciences, Beijing 100049, China.
J Phys Chem A. 2024 Sep 19;128(37):7982-7993. doi: 10.1021/acs.jpca.4c04101. Epub 2024 Sep 10.
The interaction-asymptotic region decomposition (IARD) technique has been proven to be a good solution to the long-standing coordinate problem in reactive scattering calculations. In this work, the IARD technique was further developed using Jacobi coordinates for the interaction region, instead of the previously used hyperspherical coordinates. Although the Jacobi coordinate may not be as optimal as the hyperspherical coordinates for describing the interaction region in reactive scattering processes, it has simpler kinetic operators and provides a more physically intuitive picture. By developing an intermediate interpolation method, which could efficiently transform the overlapped wave functions from the asymptotic regions to the interaction region, the new implementation of the IARD technique for triatomic reactive scatterings is similarly efficient and accurate. The differential cross sections of the H+H, and product state-resolved reaction probabilities of the F+HD andO+O reactions, which involve products of extremely low translational energy and are challenging for a single coordinate-based method, were calculated as numerical examples to show the ability of the new method.
