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

Abu-samha, M.; Børve, K. J.

doi:doi:10.1063/1.2904877

Volume/Page
Keyword
DOI
Citation
Advanced

Volume: Page/Article:

Search Content Type

article doi:

Citation:

Dielectric tensor of tetracene single crystals: The effect of anisotropy on polarized absorption and emission spectra

The full UV-visible dielectric tensor and the corresponding directions of the principal axes of triclinic tetracene crystals are reported as deduced either by polarized absorption and ellipsometry measurements or by calculations based on the molecular and crystallographic data. The results allow the attribution of the polarized bands observed in both absorption and photoluminescence emission spectra. In particular, the spectral line shape and polarization of the emission are found to depend on ...

Magnetic exchange couplings in the single-molecule magnet of Mn₁₂–Ac

Four types of isotropic exchange interactions of Mn12–Ac are obtained by using the classical Monte Carlo simulations. The equilibrium susceptibilities are well reproduced in the temperature range between 10 and 100 K. The calculated effective spin at 0.1 K coincides with the ground-state spin. Our results show that J1 and J2 are strong antiferromagnetic, but the magnitude of J2 is much smaller than that of J1. Both J3 and J4 favor weakly antiferromagnetic couplings. The effects of the exchange ...

We present a theoretical interpretation of the oxygen 1s photoelectron spectrum published by Öhrwall 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.

Article Outline

INTRODUCTION
COMPUTATIONAL DETAILS
RESULTS AND DISCUSSION
1. Force field performance
2. Cluster geometry from MD simulations
3. Chemical shifts in O1s ionization energy
4. Comparison to experiment
CONCLUSIONS

RELATED DATABASES

To view database links for this article, you need to log in.

KEYWORDS and PACS

Keywords

ab initio calculations, bond lengths, molecular clusters, molecular dynamics method, molecular force constants, photoelectron spectra

PACS

33.60.+q

Photoelectron spectra
36.40.Mr

Spectroscopy and geometrical structure of clusters
33.20.Tp

Vibrational analysis
33.15.Dj

Interatomic distances and angles
31.15.A-

Ab initio calculations

ARTICLE DATA

Digital Object Identifier

http://dx.doi.org/10.1063/1.2904877

PUBLICATION DATA

ISSN

0021-9606 (print)

1089-7690 (online)

Publisher

$abstract.society.value is a Member of CrossRef

American Institute of Physics

For access to citing articles, you need to log in.

Figures (10)

Access to article objects (figures, tables, multimedia) requires a subscription; log in to view available files.
(Access to supplementary files, where available, is free for this journal.)