Calculation of state-to-state cross sections for triatomic reaction by the multi-configuration time-dependent Hartree method

• Published in: The Journal of chemical physics Vol. 140; no. 16; p. 164108
• Main Authors: Zhao, Bin, Zhang, Dong-H., Lee, Soo-Y., Sun, Zhigang
• Format: Journal Article
• Language: English
• Published: United States American Institute of Physics 28.04.2014
• Subjects: ATOMIC AND MOLECULAR PHYSICS; Chemical Sciences; Configurations; DEGREES OF FREEDOM; DIFFERENTIAL CROSS SECTIONS; Helicity; Integrals; Mathematical analysis; Physics; QUANTUM NUMBERS; QUANTUM STATES; SCATTERING; Scattering cross sections; TIME DEPENDENCE; MCTDH
• ISSN: 0021-9606; 1089-7690; 1520-9032; 1089-7690
• DOI: 10.1063/1.4872157

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.