Surface relaxation in water clusters: evidence from theoretical analysis of the oxygen 1s photoelectron spectrum

The Journal of Chemical Physics
M Abu-samha, K J Børve

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.

References

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Citations

Jul 12, 2012·The Journal of Chemical Physics·Masanari NagasakaEckart Rühl
Dec 13, 2012·The Journal of Chemical Physics·Masanari NagasakaNobuhiro Kosugi
Sep 10, 2014·Physical Chemistry Chemical Physics : PCCP·Xi ZhangChang Q Sun
Oct 28, 2009·The Journal of Physical Chemistry. a·Silko BarthUwe Hergenhahn
Jun 28, 2021·Small·Dianyu WangLei Jiang
Aug 1, 2013·The Journal of Physical Chemistry Letters·Chang Q SunWeitao Zheng

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Methods Mentioned

BETA
electron diffraction

Software Mentioned

CPMD
AMOEBA

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