Electronic excitation and ionization of hydrogen peroxide-water clusters: Comparison with water clusters

International Journal of Quantum Chemistry

Volumn 111, Issue 7-8, 2011, Pages 1824-1835

  Ferreira, Cristiane ^a,b   Martiniano, Hugo F M C ^a   Cabral, Benedito J Costa ^a,c   Aquilanti, Vincenzo ^b  

^a UNIVERSITY OF LISBON   (Portugal)

^b UNIVERSITY OF PERUGIA   (Italy)

^c UNIVERSITY OF LISBON   (Portugal)

Author keywords

electronic properties; excitation energies; ionization energies; many body energy decomposition scheme; reactive oxidative species

Indexed keywords

CLUSTER ANALYSIS; DENSITY FUNCTIONAL THEORY; ELECTRONIC PROPERTIES; EQUATIONS OF MOTION; EXCITATION ENERGY; HYDROGEN PEROXIDE; IONIZATION POTENTIAL; ISOMERS; NUMERICAL METHODS; OXIDATION; PEROXIDES;

ACCURATE PREDICTION; ADIABATIC IONIZATION ENERGIES; ELECTRONIC EXCITATION; ENERGY DECOMPOSITION; EQUATION OF MOTION COUPLED CLUSTERS; REACTIVE OXIDATIVE SPECIES; TIME DEPENDENT DENSITY FUNCTIONAL THEORY; VERTICAL EXCITATION ENERGY;

IONIZATION OF LIQUIDS;

EID: 79953253995     PISSN: 00207608     EISSN: 1097461X     Source Type: Journal    
DOI: 10.1002/qua.22844     Document Type: Article

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