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Título

Ab initio dipole polarizability surfaces of water molecule: Static and dynamic at 514.5 nm

AutorAvila, Gustavo
Palabras claveAb initio calculations
Water
Coupled cluster calculations
Raman spectra
Polarisability
HF calculations
Vibrational states
GTO calculations
Heavy water
Fecha de publicación11-abr-2005
EditorAmerican Institute of Physics
CitaciónJournal of Chemical Physics
ResumenCoupled cluster calculations with a carefully designed basis set have been performed to obtain both static, α, and dynamic at 514.5 nm, α(514.5 nm), dipole polarizability surfaces of water. We employed a medium size basis set (13s10p6d3f/9s6p2d1f)[9s7p6d3f/6s5p2d1f] consisting of 157 contracted Gaussian-type functions that yields values near the Hartree–Fock limit for α [ G. Maroulis, J. Chem. Phys. 94, 1182 (1991) ]. The α and α(514.5 nm) surfaces were able to reproduce all the experimentally available information about the dipole polarizability of water, especially the Raman spectra of gaseous H2O, D2O, and HDO. Vibrational averages for the dipole polarizability of water molecule are also reported.
Descripción10 pages, 1 figure, 11 tables.- PACS nrs.: 31.15.A-; 31.15.bw; 33.20.Fb; 33.15.Kr; 31.15.xr; 33.20.Tp ;
Versión del editorhttp://dx.doi.org/10.1063/1.1867437
URIhttp://hdl.handle.net/10261/23787
DOI10.1063/1.1867437
ISSN0021-9606
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