Ionic hydrogen-bond networks and ion solvation. 1. an efficient monte carlo/quantum mechanical method for structural search and energy computations: Ammonium/water

Journal of Physical Chemistry A

Volumn 113, Issue 12, 2009, Pages 2967-2974

  Zhao, Yi Lei ^a,b   Meot Ner, Michael ^a,c,d   Gonzalez, Carlos ^a  

^a NATIONAL INSTITUTE OF STANDARDS AND TECHNOLOGY   (United States)

^b SHANGHAI JIAO TONG UNIVERSITY   (China)

^c VIRGINIA COMMONWEALTH UNIVERSITY   (United States)

^d UNIVERSITY OF CANTERBURY   (New Zealand)

Author keywords

[No Author keywords available]

Indexed keywords

AB-INITIO QUANTUM CHEMICAL METHODS; ALTERNATIVE STRUCTURES; AMMONIUM IONS; CBS-APNO; CBS-QB3; CLUSTER IONS; CLUSTER SIZES; COMPUTATIONALLY EFFICIENT; CONFORMATIONAL SEARCHES; DENSITY-FUNCTIONAL; EXPERIMENTAL DATUM; HYDRATION ENERGIES; HYDROGEN-BOND NETWORKS; ION SOLVATIONS; LOWEST-ENERGY STRUCTURES; MECHANICAL METHODS; MONTE CARLO; OPLS-AA FORCE FIELDS; QUANTUM MECHANICAL METHODS; QUANTUM-CHEMICAL METHODS; SOLVATED SYSTEMS; TIGHT BINDINGS;

AMMONIUM COMPOUNDS; BINDING ENERGY; COMPUTATIONAL EFFICIENCY; CONFORMATIONS; CONTEXT SENSITIVE GRAMMARS; ELECTRIC CIRCUIT BREAKERS; HYDROGEN; IONS; MONTE CARLO METHODS; QUANTUM CHEMISTRY;

QUANTUM EFFICIENCY;

AMMONIA; ION; SOLVENT; WATER;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; HYDROGEN BOND; MONTE CARLO METHOD; QUANTUM THEORY;

AMMONIA; HYDROGEN BONDING; IONS; MOLECULAR STRUCTURE; MONTE CARLO METHOD; QUANTUM THEORY; SOLVENTS; WATER;

EID: 63849258574     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp808486k     Document Type: Article

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