New theoretical insight into the interactions and properties of formic acid: Development of a quantum-based pair potential for formic acid

Journal of Chemical Physics

Volumn 123, Issue 14, 2005, Pages

  Roszak, Szczepan ^a,b,c   Gee, Richard H ^a   Balasubramanian, Krishnan ^a,c,d   Fried, Laurence E ^a  

^a LAWRENCE LIVERMORE NATIONAL LABORATORY   (United States)

^b WROCLAW UNIVERSITY OF TECHNOLOGY   (Poland)

^c UNIVERSITY OF CALIFORNIA   (United States)

^d UNIVERSITY OF CALIFORNIA   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

COMPUTER SIMULATION; CRYSTAL ATOMIC STRUCTURE; HYDROGEN BONDS; ISOMERS; MOLECULAR DYNAMICS; QUANTUM THEORY;

FORMIC ACIDS; ISOTHERMAL COMPRESSION; MOLECULAR CRYSTAL; QUANTUM-MECHANICAL STUDY;

CARBOXYLIC ACIDS;

EID: 26944442335     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2052707     Document Type: Article

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