Sequential addition of H2O, CH3OH, and NH3 to Al3O3-: a theoretical study.
J Chem Phys
; 126(2): 024309, 2007 Jan 14.
Article
en En
| MEDLINE
| ID: mdl-17228956
ABSTRACT
Photoelectron spectra of two species, Al3O3(H2O)2- and Al3O3(CH3OH)2-, that are produced by the addition of two water or methanol molecules to Al3O3- are interpreted with density-functional geometry optimizations and electron propagator calculations of vertical electron detachment energies. In both cases, there is only one isomer that is responsible for the observed spectral features. A high barrier to the addition of a second molecule may impede the formation of Al3O3N2H6- clusters in an analogous experiment with NH3.
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01-internacional
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MEDLINE
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En
Revista:
J Chem Phys
Año:
2007
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Article