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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
Salvador Sedano, Pedro; Duran i Portas, Miquel
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
25-03-2011
Energia de superfície
Pertorbació (Matemàtica)
Rotació molecular
Molecular rotation
Perturbation (Mathematics)
Surface energy
Tots els drets reservats
Artículo
American Institute of Physics
         

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