Literature DB >> 17029428

State-to-state quantum reactive scattering for four-atom chemical reactions: differential cross section for the H+H2O-->H2+OH abstraction reaction.

Dong H Zhang1.   

Abstract

The time-dependent wave packet method was extended to calculate the state-to-state differential cross section for the title four-atom abstraction reaction with H2O in the ground rovibrational state. One spectator OH bond length was fixed in the study, but the remaining five degrees of freedom were treated exactly. It was found that (a) the differential cross section changes from being strongly backward peaked at low collision energy to sideward scattering at E = 1.4 eV, and (b) the rotational state-resolved differential cross section for H2 differs substantially from that for OH.

Entities:  

Year:  2006        PMID: 17029428     DOI: 10.1063/1.2217439

Source DB:  PubMed          Journal:  J Chem Phys        ISSN: 0021-9606            Impact factor:   3.488


  1 in total

1.  A local mode picture for H atom reaction with vibrationally excited H2O: a full dimensional state-to-state quantum dynamics investigation.

Authors:  Shu Liu; Dong H Zhang
Journal:  Chem Sci       Date:  2015-09-29       Impact factor: 9.825

  1 in total

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