Using MD snapshots in ab initio and DFT calculations: OH vibrations in the first hydration shell around Li+(aq)

Journal of Physical Chemistry A

Volumn 109, Issue 23, 2005, Pages 5144-5152

  Pejov, Ljupćo ^a   Spångberg, Daniel ^b   Hermansson, Kersti ^b  

^a SS CYRIL AND METHODIUS UNIVERSITY   (Macedonia)

^b UPPSALA UNIVERSITY   (Sweden)

Author keywords

[No Author keywords available]

Indexed keywords

DERIVATIVES; HYDRATION; INFRARED RADIATION; PROBABILITY DENSITY FUNCTION; SOLUTIONS; SOLVENTS;

DIPOLE MOMENT; HYDRATION SHELL; IR INTENSITY; WATER MOLECULES;

MOLECULAR DYNAMICS;

EID: 21744449757     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp047395j     Document Type: Article

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