Ab initio QM/MM dynamics of anion-water hydrogen bonds in aqueous solution

Chemical Physics Letters

Volumn 403, Issue 4-6, 2005, Pages 314-319

  Tongraar, Anan ^a   Rode, Bernd Michael ^b  

^a SURANAREE UNIVERSITY OF TECHNOLOGY   (Thailand)

^b UNIVERSITY OF INNSBRUCK   (Austria)

Author keywords

[No Author keywords available]

Indexed keywords

CHLORINE; COMPUTER SIMULATION; FLUORINE; HYDRATION; HYDROGEN BONDS; MOLECULAR DYNAMICS; NEGATIVE IONS; SOLUTIONS; WATER;

BOND DISTORTIONS; DYNAMICAL PROPERTIES; HARTREE-FOCK LEVEL; WATER MOLECULES;

QUANTUM THEORY;

ANION; CHLORINE; FLUORINE; WATER;

AB INITIO CALCULATION; AQUEOUS SOLUTION; ARTICLE; CHEMICAL STRUCTURE; HYDRATION; HYDROGEN BOND; MOLECULAR DYNAMICS;

EID: 13444282041     PISSN: 00092614     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cplett.2005.01.017     Document Type: Article

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