An improved treatment of spectator mode vibrations in reduced dimensional quantum dynamics: Application to the hydrogen abstraction reactions μ+ CH4, H+ CH4, D+ CH4, and CH3 + CH4

Journal of Chemical Physics

Volumn 131, Issue 4, 2009, Pages

  Banks, Simon T ^a   Tautermann, Christofer S ^b   Remmert, Sarah M ^a   Clary, David C ^a  

^a UNIVERSITY OF OXFORD   (United Kingdom)

^b BOEHRINGER INGELHEIM PHARMA GMBH AND CO KG   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO CALCULATIONS; ANALYTICAL EVALUATION; HYDROGEN ABSTRACTION REACTION; INTERNAL COORDINATES; MODE FREQUENCIES; MUONIUM; QUANTUM DYNAMICS; QUANTUM REACTIVE; RECTILINEAR COORDINATES; REDUCED-DIMENSIONAL; SIGNIFICANT IMPACTS; THERMAL RATE CONSTANT; ZERO-POINT ENERGIES;

ABSTRACTING; HYDROGEN; QUANTUM THEORY; RATE CONSTANTS; REACTION KINETICS; TWO DIMENSIONAL; VIBRATIONS (MECHANICAL);

SURFACE REACTIONS;

HYDROGEN; METHANE;

ARTICLE; CHEMICAL MODEL; CHEMISTRY; COMPUTER SIMULATION; QUANTUM THEORY; VIBRATION;

COMPUTER SIMULATION; HYDROGEN; METHANE; MODELS, CHEMICAL; QUANTUM THEORY; VIBRATION;

EID: 68249129862     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3177380     Document Type: Article

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