Communication: Full dimensional quantum rate coefficients and kinetic isotope effects from ring polymer molecular dynamics for a seven-atom reaction OH + CH4 → CH3 + H2O

Journal of Chemical Physics

Volumn 138, Issue 22, 2013, Pages

  Allen, Joshua W ^a   Green, William H ^a   Li, Yongle ^b   Guo, Hua ^b   Suleimanov, Yury V ^a,c  

^a Massachusetts Institute of Technology Cambridge   (United States)

^b UNIVERSITY OF NEW MEXICO   (United States)

^c Princeton University   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

DIVIDING SURFACES; KINETIC ISOTOPE EFFECTS; POLYATOMIC REACTIONS; QUANTUM-MECHANICAL CALCULATION; TEMPERATURE RANGE; THEORETICAL APPROACH; THEORETICAL RESULT; TRANSITION STATE THEORIES;

ATOMS; CARRIER MOBILITY; ISOTOPES; MOLECULAR DYNAMICS; QUANTUM CHEMISTRY;

REACTION KINETICS;

EID: 84879101117     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4811329     Document Type: Article

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