A systematic study of chloride ion solvation in water using van der Waals inclusive hybrid density functional theory

Molecular Physics

Volumn 113, Issue 17-18, 2015, Pages 2842-2854

  Bankura, Arindam ^a   Santra, Biswajit ^b   DiStasio, Robert A ^b   Swartz, Charles W ^a   Klein, Michael L ^a   Wu, Xifan ^a  

^a Temple University   (United States)

^b PRINCETON UNIVERSITY   (United States)

Author keywords

chloride ion; coordination number; exact exchange; solvation structures; van der Waals forces

Indexed keywords

BAND STRUCTURE; CALCULATIONS; CHLORINE COMPOUNDS; DISTRIBUTION FUNCTIONS; ELECTRONIC STRUCTURE; ION EXCHANGE; IONS; MOLECULAR DYNAMICS; MOLECULAR ORBITALS; SOLVATION; VAN DER WAALS FORCES;

AB INITIO MOLECULAR DYNAMICS; CHLORIDE IONS; COORDINATION NUMBER; EXACT EXCHANGE; HIGHEST OCCUPIED MOLECULAR ORBITAL; HYBRID DENSITY FUNCTIONAL THEORY; RADIAL DISTRIBUTION FUNCTIONS; SOLVATION STRUCTURE;

DENSITY FUNCTIONAL THEORY;

EID: 84943582984     PISSN: 00268976     EISSN: 13623028     Source Type: Journal    
DOI: 10.1080/00268976.2015.1059959     Document Type: Article

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