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Title: Calculation of state-to-state cross sections for triatomic reaction by the multi-configuration time-dependent Hartree method
Authors: Lee, Soo-Ying
Zhao, Bin
Zhang, Dong-H.
Sun, Zhigang
Keywords: DRNTU::Science::Physics::Atomic physics
Issue Date: 2014
Source: Zhao, B., Zhang, D. H., Lee, S. Y., & Sun, Z. (2014). Calculation of state-to-state cross sections for triatomic reaction by the multi-configuration time-dependent Hartree method. The Journal of Chemical Physics, 140(16), 164108-.
Series/Report no.: The journal of chemical physics
Abstract: 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.
ISSN: 0021-9606
DOI: 10.1063/1.4872157
Rights: © 2014 AIP Publishing LLC. This paper was published in The Journal of Chemical Physics and is made available as an electronic reprint (preprint) with permission of AIP Publishing LLC. The paper can be found at the following official DOI:  One print or electronic copy may be made for personal use only. Systematic or multiple reproduction, distribution to multiple locations via electronic or other means, duplication of any material in this paper for a fee or for commercial purposes, or modification of the content of the paper is prohibited and is subject to penalties under law.
Fulltext Permission: open
Fulltext Availability: With Fulltext
Appears in Collections:SPMS Journal Articles

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