Assessing weak hydrogen binding on Ca+ centers: An accurate many-body study with large basis sets

Journal of Chemical Physics

Volumn 135, Issue 16, 2011, Pages

  Purwanto, Wirawan ^a   Krakauer, Henry ^a   Virgus, Yudistira ^a   Zhang, Shiwei ^a  

^a Dept of Economics and Thomas Jefferson Program in Public Policy at the College of William and Mary   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

AUXILIARY-FIELD QUANTUM MONTE CARLO; BASIS SETS; CHOLESKY DECOMPOSITION; GAUSSIAN BASIS SETS; GAUSSIAN-TYPE BASIS SETS; HUBBARD-STRATONOVICH TRANSFORMATION; HYDROGEN BINDING; MANY-BODY; MODEL CHEMISTRY; PHYSISORPTION ENERGY; POTENTIAL ENERGY CURVES;

ALKALINITY; CALCIUM; ELECTRONIC STRUCTURE; LIGHT METALS; MONTE CARLO METHODS; PHYSISORPTION; POTENTIAL ENERGY;

BINDING ENERGY;

EID: 80555145064     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3654002     Document Type: Article

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