The static-exchange electron-water pseudopotential, in conjunction with a polarizable water model: A new Hamiltonian for hydrated-electron simulations

Journal of Chemical Physics

Volumn 130, Issue 12, 2009, Pages

  Jacobson, Leif D ^a   Williams, Christopher F ^a   Herbert, John M ^a  

^a OHIO STATE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CALCULATIONS; ELECTRONIC STRUCTURE; HAMILTONIANS; HARTREE APPROXIMATION; HYDRATION; ISOMERS; MOLECULES; PLANTS (BOTANY); QUANTUM CHEMISTRY; WAVE FUNCTIONS;

AB-INITIO ELECTRONIC STRUCTURE CALCULATIONS; DAVIDSON ALGORITHM; POLARIZABLE WATER MODELS; SIMPLE POINT CHARGE; UNPAIRED ELECTRONS; VERTICAL ELECTRON DETACHMENT ENERGIES; WATER INTERACTIONS; WATER POLARIZATION;

ELECTRONS;

EID: 63649102162     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3089425     Document Type: Article

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