An improved potential energy surface for the H2Cl system and its use for calculations of rate coefficients and kinetic isotope effects

Journal of Physical Chemistry

Volumn 100, Issue 32, 1996, Pages 13575-13587

  Allison, Thomas C ^a   Lynch, Gillian C ^a   Truhlar, Donald G ^a   Gordon, Mark S ^b  

^a UNIVERSITY OF MINNESOTA   (United States)

^b IOWA STATE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CALCULATIONS; CHLORINE; ELECTRONIC STRUCTURE; HYDROCHLORIC ACID; MOLECULAR DYNAMICS;

AB INITIO CALCULATIONS; ABSTRACTION REACTION; BRANCHING RATIO; KINETIC ISOTOPE EFFECTS; MULTIDIMENSIONAL TUNNELING TREATMENT; POTENTIAL ENERGY SURFACES;

REACTION KINETICS;

EID: 0030219446     PISSN: 00223654     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp960781j     Document Type: Article

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