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Salvador Sedano, Pedro
Duran i Portas, Miquel |
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1999 | |
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 | |
application/pdf | |
Salvador, P., i Duran, M. (1999). The effect of counterpoise correction and relaxation energy term to the internal rotation barriers: Application to the BF3⋯ NH3 and C2H4 ⋯SO2 dimers. Journal of Chemical Physics, 111 (10), 4460-4465. Recuperat 23 març 2011 a, http://link.aip.org/link/doi/10.1063/1.479209 | |
0021-9606 (versió paper) 1089-7690 (versió electrònica) |
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http://hdl.handle.net/10256/3291 | |
eng | |
American Institute of Physics | |
Reproducció digital del document publicat a: http://dx.doi.org/10.1063/1.479209 Articles publicats (D-Q) |
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© Journal of Chemical Physics, 1999, vol. 111, núm. 10, p. 4460-4465 | |
Tots els drets reservats | |
Energia de superfÃcie
Pertorbació (Matemà tica) Rotació molecular Molecular rotation Perturbation (Mathematics) Surface energy |
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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 | |
info:eu-repo/semantics/article | |
DUGiDocs |