Ionic charge reduction and atomic partial charges from first-principles calculations of 1,3-dimethylimidazolium chloride

Journal of Physical Chemistry B

Volumn 114, Issue 18, 2010, Pages 6150-6155

  Schmidt, Jochen ^a,b   Krekeler, Christian ^a,b   Dommert, Florian ^a,c   Zhao, Yuanyuan ^a   Berger, Robert ^a,d   Site, Luigi Delle ^b   Holm, Christian ^c  

^a FRANKFURT INSTITUTE FOR ADVANCED STUDIES   (Germany)

^b MAX PLANCK INSTITUTE FOR POLYMER RESEARCH   (Germany)

^c UNIVERSITY OF STUTTGART   (Germany)

^d DARMSTADT UNIVERSITY OF TECHNOLOGY   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

CHLORINE COMPOUNDS; ELECTRONIC STRUCTURE; IONIC LIQUIDS; IONS;

AB INITIO; ADJUSTABLE PARAMETERS; ATOMIC CENTERS; ATOMIC PARTIAL CHARGES; BASIC PROPERTIES; BULK SYSTEM; DELOCALIZATIONS; ELECTRONIC STRUCTURE CALCULATIONS; FIRST-PRINCIPLES CALCULATION; FITTING PROCEDURE; ION PAIRS; IONIC CHARACTER; IONIC CHARGE; LIQUID STATE; LOCAL INTERACTIONS; PARTIAL CHARGES; POLARIZATION EFFECT; SINGLE ION; THEORETICAL BASIS;

IONIZATION OF LIQUIDS;

EID: 77952213233     PISSN: 15206106     EISSN: 15205207     Source Type: Journal    
DOI: 10.1021/jp910771q     Document Type: Article

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