6533b83afe1ef96bd12a7b4e
RESEARCH PRODUCT
Ab initio determination of the ionization potentials of water clusters (H2O)n (n = 2-6).
Javier Segarra‐martíManuela MerchánDaniel Roca-sanjuánsubject
010304 chemical physicsPentamerDimerAb initioGeneral Physics and AstronomyTrimerRandom hexamer010402 general chemistry01 natural sciencesMolecular physics0104 chemical scienceschemistry.chemical_compoundchemistryAb initio quantum chemistry methodsIonization0103 physical sciencesPhysics::Atomic and Molecular ClustersWater clusterPhysical and Theoretical ChemistryAtomic physicsdescription
High-level quantum-chemical ab initio coupled-cluster and multiconfigurational perturbation methods have been used to compute the vertical and adiabatic ionization potentials of several water clusters: dimer, trimer, tetramer, pentamer, hexamer book, hexamer ring, hexamer cage, and hexamer prism. The present results establish reference values at a level not reported before for these systems, calibrating different computational strategies and helping to discard less reliable theoretical and experimental data. The systematic study with the increasing size of the water cluster allows obtaining some clues on the structure and reductive properties of liquid water.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2012-06-28 | The Journal of chemical physics |