Car-Parrinello and path integral molecular dynamics study of the hydrogen bond in the chloroacetic acid dimer system

Journal of Chemical Physics

Volumn 127, Issue 6, 2007, Pages

  Durlak, Piotr ^a   Morrison, Carole A ^b   Middlemiss, Derek S ^c   Latajka, Zdzislaw ^a  

^a UNIVERSITY OF WROC AW   (Poland)

^b UNIVERSITY OF EDINBURGH   (United Kingdom)

^c UNIVERSITY OF GLASGOW   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

COMPUTATIONAL GEOMETRY; DIMERS; HYDROGEN BONDS; POTENTIAL ENERGY; PROTON TRANSFER; VIBRATIONS (MECHANICAL);

CHLOROACETIC ACID DIMER SYSTEMS; CYCLIC DIMERS; DOUBLE PROTON TRANSFER (DPT); PATH INTEGRAL MOLECULAR DYNAMICS;

MOLECULAR DYNAMICS;

ACETIC ACID DERIVATIVE; CHLOROACETIC ACID; DEUTERIUM;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; COMPUTER PROGRAM; COMPUTER SIMULATION; CONFORMATION; DIMERIZATION; HYDROGEN BOND; METHODOLOGY; OSCILLOMETRY; PHYSICAL CHEMISTRY; QUANTUM THEORY; STATISTICAL MODEL; THEORETICAL MODEL; THERMODYNAMICS; TIME;

ACETIC ACIDS; CHEMISTRY, PHYSICAL; COMPUTER SIMULATION; DEUTERIUM; DIMERIZATION; HYDROGEN BONDING; MODELS, MOLECULAR; MODELS, STATISTICAL; MODELS, THEORETICAL; MOLECULAR CONFORMATION; OSCILLOMETRY; QUANTUM THEORY; SOFTWARE; THERMODYNAMICS; TIME FACTORS;

EID: 34547918013     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2749251     Document Type: Article

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