[CuCl3]- and [CuCl4]2- hydrates in concentrated aqueous solution: A density functional theory and ab initio study

Journal of Physical Chemistry A

Volumn 115, Issue 17, 2011, Pages 4416-4426

  Yi, Hai Bo ^a   Xia, Fei Fei ^a   Zhou, Quanbao ^a   Zeng, Dewen ^b  

^a HUNAN UNIVERSITY   (China)

^b CENTRAL SOUTH UNIVERSITY   (China)

Author keywords

[No Author keywords available]

Indexed keywords

A-DENSITY; AB INITIO METHOD; AB INITIO STUDY; AQUEOUS SOLUTIONS; CONTACT ION PAIRS; COORDINATION ABILITY; COORDINATION NUMBER; COPPER ATOMS; ELECTRONIC ABSORPTION SPECTRA; ELECTRONIC TRANSITION; EQUATORIAL POSITIONS; ION PAIRS; NATURAL BOND ORBITAL; STABLE CONFIGURATION; TIME DEPENDENT DENSITY FUNCTIONAL THEORY; UV MEASUREMENTS; UV SPECTRUM; WATER ACTIVITY; WATER MOLECULE;

ABSORPTION; ATOMS; CALCULATIONS; CHARGE TRANSFER; CHEMICAL BONDS; CHLORINE COMPOUNDS; COPPER; DENSITY FUNCTIONAL THEORY; HYDRATES; HYDRATION; ION EXCHANGE; IONS; LIGHT ABSORPTION; SOLUTIONS; THERMODYNAMIC PROPERTIES; ULTRAVIOLET SPECTROSCOPY;

COPPER COMPOUNDS;

CHLORIDE; COPPER; WATER;

ARTICLE; CHEMISTRY; QUANTUM THEORY; SOLUTION AND SOLUBILITY; THERMODYNAMICS;

CHLORIDES; COPPER; QUANTUM THEORY; SOLUTIONS; THERMODYNAMICS; WATER;

EID: 79955549310     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp109723v     Document Type: Article

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