Polarization and charge transfer in the hydration of chloride ions

Journal of Chemical Physics

Volumn 132, Issue 1, 2010, Pages

  Zhao, Zhen ^a,b   Rogers, David M ^a,c   Beck, Thomas L ^a  

^a UNIVERSITY OF CINCINNATI   (United States)

^b PENNSYLVANIA STATE UNIVERSITY   (United States)

^c SANDIA NATIONAL LABORATORIES   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

BULK WATER; CHLORIDE IONS; DISTANT WATERS; EFFECTIVE CHARGE; ELEMENTARY CHARGE; EXTERNAL FIELDS; FIRST HYDRATION SHELL; FORCE FIELDS; HIGH PROBABILITY; MOLECULAR DYNAMICS SIMULATIONS; QUANTUM MECHANICAL; QUANTUM THEORY OF ATOMS IN MOLECULES; SOLVATION SHELL; THEORETICAL STUDY; TRAJECTORY GENERATION; WATER MOLECULE; WATER-WATER INTERACTIONS;

CHARGE TRANSFER; CHLORINE COMPOUNDS; DIPOLE MOMENT; ELECTRIC DIPOLE MOMENTS; ELECTRONIC PROPERTIES; ELECTRONIC STRUCTURE; HYDRATION; HYDROGEN BONDS; ION EXCHANGE; IONS; MASS TRANSFER; MOLECULAR DYNAMICS; QUANTUM THEORY; SHELLS (STRUCTURES); SOLVATION; WATER ANALYSIS;

MOLECULES;

CHLORIDE; ION; WATER;

ARTICLE; CHEMISTRY; MOLECULAR DYNAMICS; QUANTUM THEORY;

CHLORIDES; IONS; MOLECULAR DYNAMICS SIMULATION; QUANTUM THEORY; WATER;

EID: 75749094385     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3283900     Document Type: Article

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