Title:
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The effect of counterpoise correction and relaxation energy term to the internal rotation barriers: application to the BF3 ...NH3 and C2H4 ...SO2 dimers
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Author:
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Salvador Sedano, Pedro; Duran i Portas, Miquel
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Abstract:
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The relevance of the fragment relaxation energy term and the effect of the basis set superposition error on the geometry of the BF3⋯NH3 and C2H4⋯SO2 van der Waals dimers have been analyzed. Second-order Møller-Plesset perturbation theory calculations with the d95(d,p) basis set have been used to calculate the counterpoise-corrected barrier height for the internal rotations. These barriers have been obtained by relocating the stationary points on the counterpoise-corrected potential energy surface of the processes involved. The fragment relaxation energy can have a large influence on both the intermolecular parameters and barrier height. The counterpoise correction has proved to be important for these systems |
Publication date:
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2011-03-25 |
Subject(s):
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-Energia de superfície -Pertorbació (Matemàtica) -Rotació molecular -Molecular rotation -Perturbation (Mathematics) -Surface energy |
Rights:
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Tots els drets reservats |
Document type:
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Article |
Published by:
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American Institute of Physics
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