Surface relaxation in water clusters: evidence from theoretical analysis of the oxygen 1s photoelectron spectrum.
J Chem Phys
; 128(15): 154710, 2008 Apr 21.
Article
en En
| MEDLINE
| ID: mdl-18433261
ABSTRACT
We present a theoretical interpretation of the oxygen 1s photoelectron spectrum published by Ohrwall et al. [J. Chem. Phys. 123, 054310 (2005)]. A water cluster that contains 200 molecules was simulated at 215 K using the polarizable AMOEBA force field. The force field predicts longer O...O distances at the cluster surface than in the bulk. Comparisons to ab initio molecular dynamics (MD) simulations indicate that the force field underestimates the degree of surface relaxation. By comparing cluster lineshape models, computed from MD simulations, to the experimental spectrum we find further evidence of surface relaxation.
Texto completo:
1
Banco de datos:
MEDLINE
Asunto principal:
Oxígeno
/
Análisis Espectral
/
Agua
/
Modelos Moleculares
/
Modelos Químicos
Tipo de estudio:
Prognostic_studies
Idioma:
En
Revista:
J Chem Phys
Año:
2008
Tipo del documento:
Article
País de afiliación:
Noruega