Formic acid dimerization: evidence for species diversity from first principles simulations

Journal of Physical Chemistry A

Volumn 113, Issue 22, 2009, Pages 6266-6274

  Rodziewicz, Pawel ^a,b   Doltsinis, Nikos L ^a,c  

^a RUHR UNIVERSITY BOCHUM   (Germany)

^b UNIVERSITY OF ERLANGEN NUREMBERG   (Germany)

^c KING'S COLLEGE LONDON   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO MOLECULAR DYNAMICS; FIRST-PRINCIPLES SIMULATIONS; GLOBAL MINIMUM STRUCTURE; HELIUM DROPLETS; HIGHER TEMPERATURES; LOCAL MINIMUMS; LOW TEMPERATURES; MATRIX ISOLATION; PRODUCT DISTRIBUTIONS; RARE GAS MATRIX; REACTION PATHWAYS; SPECIES DIVERSITY; TARGETED MOLECULAR DYNAMICS; THERMAL INTERCONVERSION; THERMODYNAMIC INTEGRATION; ULTRA-COLD;

BINDING SITES; DIMERIZATION; DYNAMICS; FORMIC ACID; HELIUM; HYDROGEN; INERT GASES; MOLECULAR DYNAMICS; MOLECULAR SPECTROSCOPY; ORGANIC ACIDS; REACTION KINETICS; TEMPERATURE;

HYDROGEN BONDS;

FORMIC ACID; FORMIC ACID DERIVATIVE;

ARTICLE; CHEMICAL MODEL; CHEMICAL STRUCTURE; CHEMISTRY; DIMERIZATION; GAS; KINETICS; QUANTUM THEORY; SPECTROSCOPY; TEMPERATURE; THERMODYNAMICS;

DIMERIZATION; FORMIC ACIDS; GASES; KINETICS; MODELS, CHEMICAL; MODELS, MOLECULAR; QUANTUM THEORY; SPECTRUM ANALYSIS; TEMPERATURE; THERMODYNAMICS;

EID: 66249109968     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp9007575     Document Type: Article

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