Microsolvation of methyl hydrogen peroxide: Ab initio quantum chemical approach

Journal of Chemical Physics

Volumn 131, Issue 5, 2009, Pages

  Kulkarni, Anant D ^a,d   Rai, Dhurba ^a   Bartolotti, Libero J ^b   Pathak, Rajeev K ^a,c  

^a UNIVERSITY OF PUNE   (India)

^b EAST CAROLINA UNIVERSITY   (United States)

^c Tulane University   (United States)

^d University of Pittsburgh   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO; AQUEOUS SOLVATION; BASIS SETS; CLUSTER FORMATIONS; CLUSTER GEOMETRIES; CONTINUUM SOLVATION MODELS; HYDROGEN BONDINGS; HYDROGEN-BONDING PATTERNS; HYDROPHOBIC HYDRATION; MANY-BODY INTERACTIONS; METHYL GROUP; MICROSOLVATION; MOLECULAR ELECTROSTATIC POTENTIALS; MOLECULAR LEVELS; ORGANIC HYDROPEROXIDES; PERTURBATION THEORY; QUANTUM CHEMICAL APPROACH; QUANTUM CHEMICAL COMPUTATIONS; SECOND ORDERS; STABLE CLUSTERS; STRONG OXIDANTS; VIBRATIONAL FREQUENCY SHIFT; WATER MOLECULE;

ENERGY MANAGEMENT; HYDROCARBONS; HYDROGEN; HYDROGEN BONDS; HYDROGEN PEROXIDE; HYDROPHOBICITY; OXIDATION; PERTURBATION TECHNIQUES; REACTION KINETICS; SOLVATION;

MOLECULES;

HYDROGEN PEROXIDE; SOLVENT;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; CONFORMATION; QUANTUM THEORY; THERMODYNAMICS; VIBRATION;

HYDROGEN PEROXIDE; MODELS, MOLECULAR; MOLECULAR CONFORMATION; QUANTUM THEORY; SOLVENTS; THERMODYNAMICS; VIBRATION;

EID: 68849097404     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3179753     Document Type: Article

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