Issue 21, 2004
From the journal:

Physical Chemistry Chemical Physics

The performance of the semi-empirical AM1 method on small and nanometre-sized N2O clusters

Thomas Häber,*ab   Rouslan Kevorkiants,c   Walter Thielc  and  Martin A. Suhmb  

* Corresponding authors

a Institut für Physikalische Chemie I, Heinrich-Heine Universität Düsseldorf, Universitätsstr. 1, Düsseldorf, Germany
E-mail: thomas.haeber@uni-duesseldorf.de
Fax: +49 211 811 3689
Tel: +49 211 811 5195

b Institut für Physikalische Chemie, Universität Göttingen, Tammannstr. 6, Göttingen, Germany

c Max-Planck-Institut für Kohlenforschung, Kaiser-Wilhelm-Platz 1, Mülheim, Germany

Abstract

Large N2O clusters containing up to 177 molecules were simulated using the semiempirical AM1 method. Simulated spectra of different cluster sizes show excellent agreement with experimental spectra. The vibrational band shape of the strong N–N stretching vibration is more strongly influenced by shape and size than that of the N–O stretching vibration. Stabilization energies and spectral band shapes confirm a crystal like structure of N2O clusters generated in supersonic jet expansions. The AM1 results are carefully checked against experiment and high-level ab initio methods. Overall, AM1 reproduces experimental results (structure and vibrational frequencies) and MP2 dissociation energies of small N2O clusters far better than any other quantum mechanical method studied here, although AM1 is not explicitly calibrated for the (N2O)n van der Waals system. The good performance of AM1 allows us to simulate N2O clusters built from hundreds of molecules, a size range neither accessible by ab initio nor by continuum methods.

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Article information

DOI
https://doi.org/10.1039/B409258A
Article type
Paper
Submitted
17 Jun 2004
Accepted
29 Jul 2004
First published
13 Sep 2004

Phys. Chem. Chem. Phys., 2004,6, 4939-4949

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The performance of the semi-empirical AM1 method on small and nanometre-sized N2O clusters

T. Häber, R. Kevorkiants, W. Thiel and M. A. Suhm, Phys. Chem. Chem. Phys., 2004, 6, 4939 DOI: 10.1039/B409258A

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