Calculation of state-to-state cross sections for triatomic reaction by the multi-configuration time-dependent Hartree method.
A framework for quantum state-to-state integral and differential cross sections of triatomic reactive scattering using the Multi-Configuration Time-Dependent Hartree (MCTDH) method is introduced, where a modified version of the Heidelberg MCTDH package is applied. Parity of the system is adopted using only non-negative helicity quantum numbers, which reduces the basis set size of the single particle functions in angular degree of freedom almost by half. The initial wave packet is constructed in the space-fixed frame, which can accurately account for the centrifugal potential. By using the reactant-coordinate-based method, the product state-resolved information can be accurately extracted. Test calculations are presented for the H + H2 reactive scattering. This work demonstrates the capability of the MCTDH method for extracting accurate state-to-state integral and differential cross sections. As an efficient scheme for high-dimensional problems, the MCTDH method may be promising for the study of product state-resolved cross sections for polyatomic reactive systems.
Center for Theoretical and Computational Chemistry and State Key Laboratory of Molecular Reaction Dynamics, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian 116023, China.
Bin
B
Zhao
Center for Theoretical and Computational Chemistry and State Key Laboratory of Molecular Reaction Dynamics, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian 116023, China.
Dong-H
DH
Zhang
Division of Chemistry and Biological Chemistry, School of Physical and Mathematical Sciences, Nanyang Technological University, Singapore 637371, Singapore.
Soo-Y
SY
Lee
Center for Theoretical and Computational Chemistry and State Key Laboratory of Molecular Reaction Dynamics, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian 116023, China.
Zhigang
Z
Sun