A reactant-coordinate-based wave packet method for full-dimensional state-to-state quantum dynamics of tetra-atomic reactions: Application to both the abstraction and exchange channels in the H + H2O reaction

Zhao, Bin; Sun, Zhigang; Guo, Hua

doi:10.1063/1.4941671

Title: A reactant-coordinate-based wave packet method for full-dimensional state-to-state quantum dynamics of tetra-atomic reactions: Application to both the abstraction and exchange channels in the H + H₂O reaction

Journal Article · Thu Feb 11 00:00:00 EST 2016 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.4941671· OSTI ID:1469675

Zhao, Bin ^[1];

^[2]; Guo, Hua ^[1]

Univ. of New Mexico, Albuquerque, NM (United States)
Chinese Academy of Sciences, Dalian (China)

Here, an efficient and accurate wave packet method is proposed for the calculation of the state-to-state S-matrix elements in bimolecular reactions involving four atoms. This approach propagates an initial state specific wave packet in reactant Jacobi coordinates. The projection in product channels is carried out on projection planes, which have one less degree of freedom, by transforming both the time-dependent wave packet and final product states into a set of intermediate coordinates. This reactant-coordinate-based method is more efficient than product-coordinate-based methods because it typically requires a smaller number of basis functions or grid points and allows the determination of S-matrix elements for multiple product channels from a single propagation. This method is demonstrated in calculating the (J_tot = 0) state-to-state S-matrix elements for both the abstraction and exchange channels of the H + H₂O reaction.

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Research Organization:: Univ. of New Mexico, Albuquerque, NM (United States)

Sponsoring Organization:: USDOE

Grant/Contract Number:: FG02-05ER15694

OSTI ID:: 1469675

Alternate ID(s):: OSTI ID: 1237868

Journal Information:: Journal of Chemical Physics, Vol. 144, Issue 6; ISSN 0021-9606

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 15 works

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Title: A reactant-coordinate-based wave packet method for full-dimensional state-to-state quantum dynamics of tetra-atomic reactions: Application to both the abstraction and exchange channels in the H + H₂O reaction