On the position of the highest occupied molecular orbital in aqueous solutions of simple ions

ChemPhysChem

Volumn 6, Issue 9, 2005, Pages 1805-1808

  Hunt, Patricia ^a,b   Sprik, Michiel ^a  

^a UNIVERSITY OF CAMBRIDGE   (United Kingdom)

^b IMPERIAL COLLEGE LONDON   (United Kingdom)

Author keywords

Cluster compounds; Density functional calculations; Energy levels; Solvation

Indexed keywords

DENSITY FUNCTIONAL THEORY; IONS; MOLECULAR ORBITALS; MOLECULES; SOLVATION;

CLUSTER COMPOUNDS; ELECTRON ENERGIES; ELECTRON POTENTIAL; HIGHEST OCCUPIED MOLECULAR ORBITAL; HYDRATION NUMBER; PERIODIC BOUNDARY CONDITIONS; SOLVENT MODEL; WATER MOLECULE;

ELECTRON ENERGY LEVELS;

EID: 24944491231     PISSN: 14394235     EISSN: None     Source Type: Journal    
DOI: 10.1002/cphc.200500006     Document Type: Article

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