Repository: Freie Universit├Ąt Berlin, Math Department

Structural Transitions and Thermally Averaged Infrared Spectra of Small Methanol Clusters

Buck, U. and Schmidt, B. and Siebers, J. G. (1993) Structural Transitions and Thermally Averaged Infrared Spectra of Small Methanol Clusters. J. Chem. Phys., 99 (12). pp. 9428-9437.

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Official URL: http://dx.doi.org/10.1063/1.465477

Abstract

Classical Monte Carlo and molecular dynamics (MD) simulations were carried out to investigate the structures, the infrared spectra, and the rigid-nonrigid transitions of small methanol clusters (CH3OH)n, n=3-6. The study was motivated by experimental results for these clusters from size specific infrared (IR) dissociation spectroscopy. The MD simulations revealed the following transitions: The trimer passes from a rigid ring configuration into a series of nonrigid open chain structures starting at 197 K. For n=4 and 5 such transitions occur between rings and rapidly fluctuating ring structures at T=357 and 243 K, respectively. For n=6 first a pure isomeric transition between the two energetically lowest isomers of S6 and C2 symmetry is found at 35 K, and then a similar transition to a nonrigid behavior as is observed for n=4 and 5 is seen at 197 K. The measured spectral display in all cases the rigid lowest energy configurations.

Item Type:Article
Subjects:Physical Sciences > Physics > Mathematical & Theoretical Physics > Computational Physics
Physical Sciences > Chemistry > Physical Chemistry
Physical Sciences > Physics > Chemical Physics
ID Code:871
Deposited By: Burkhard Schmidt
Deposited On:18 Mar 2010 07:42
Last Modified:03 Mar 2017 14:40

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