ISSN:
0020-7608
Keywords:
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
Monte Carlo simulations were carried out on clusters consisting of one hydrogen peroxide molecule and n water molecules, n being 100 and 250. Quantum-chemical potentials were used for the interactions between the species. The torsional angle was allowed to change in the simulation and its equilibrium value was found to change from ∼115° in the dilute vapor phase to ∼80° in the aqueous surrounding. At the same time the cis barrier became smaller than the trans barrier, as opposed to in the isolated molecule. A continuum model using the reaction field technique was investigated parallel with the simulations; with a reasonable size of the spherical cavity, containing the H2O2 molecule, it was found possible to qualitatively reproduce the Monte Carlo results.
Additional Material:
6 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560250306
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