Coupled-cluster, Möller Plesset (MP2), density fitted local MP2, and density functional theory examination of the energetic and structural features of hydrophobic solvation: Water and pentane

Journal of Chemical Physics

Volumn 136, Issue 5, 2012, Pages

  Ghadar, Yasaman ^a   Clark, Aurora E ^a  

^a WASHINGTON STATE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

BASIS SET SUPERPOSITION ERRORS; BASIS SETS; CCSD; CLUSTER CALCULATIONS; COUPLED CLUSTERS; COUPLED-CLUSTER THEORY; DENSITY FUNCTIONALS; DRIVING FORCES; ENERGY OF SOLVATION; EXCHANGE-CORRELATION FUNCTIONALS; EXPERIMENTAL DATA; FUNCTIONALS; GASPHASE; HYDROPHOBIC SOLVATION; INTERACTION ENERGIES; INTERACTION POTENTIALS; LIQUID:LIQUID INTERFACE; N-PENTANE; NON-POLAR SOLVENTS; PLESSET PERTURBATION THEORY; RELATIVE ORIENTATION; SOLUTION PHASE; STRUCTURAL FEATURE; STRUCTURAL PARAMETER;

DIMERS; LIQUIDS; NUMERICAL METHODS; ORGANIC SOLVENTS; PARAFFINS; SOLVATION;

DENSITY FUNCTIONAL THEORY;

PENTANE; SOLVENT; WATER;

ARTICLE; CHEMICAL MODEL; CHEMICAL PHENOMENA; CHEMISTRY; QUANTUM THEORY; THERMODYNAMICS;

HYDROPHOBIC AND HYDROPHILIC INTERACTIONS; MODELS, CHEMICAL; PENTANES; QUANTUM THEORY; SOLVENTS; THERMODYNAMICS; WATER;

EID: 84856759437     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3679933     Document Type: Article

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