Reactant zero-point energy is needed to access the saddle point in molecular dynamics calculations of the association reaction H + C 2D2 → C2D2H-

Chemical Physics Letters

Volumn 556, Issue , 2013, Pages 39-43

  Han, Yong Chang ^a,b   Bowman, Joel M ^a  

^a EMORY UNIVERSITY   (United States)

^b DALIAN UNIVERSITY OF TECHNOLOGY   (China)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO; COLLISION ENERGIES; GLOBAL POTENTIAL ENERGY SURFACES; IMPACT-PARAMETER; MOLECULAR DYNAMICS CALCULATION; MOLECULAR DYNAMICS SIMULATIONS; SADDLE POINT; THRESHOLD ENERGY; TRAJECTORY CALCULATIONS; ZERO-POINT ENERGIES;

ASSOCIATION REACTIONS; CALCULATIONS; QUANTUM CHEMISTRY;

MOLECULAR DYNAMICS;

EID: 84872345589     PISSN: 00092614     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cplett.2012.11.055     Document Type: Article

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