Muestra métricas de impacto externas asociadas a la publicación. Para mayor detalle:
| Indexado |
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| DOI | 10.1063/1.3397068 | ||||
| Año | 2010 | ||||
| Tipo | artículo de investigación |
Citas Totales
Autores Afiliación Chile
Instituciones Chile
% Participación
Internacional
Autores
Afiliación Extranjera
Instituciones
Extranjeras
An interesting uniformity that has been observed for diatomic molecular dissociation has been demonstrated to apply to many single bonds in polyatomic molecules as well. The energy to reach a key point in the bond-breaking process, at which it changes from simply stretching to transition to products, is for most cases a nearly constant fraction of the dissociation energy. The point at which this change occurs corresponds to the minimum of the reaction force F(R) for the dissociation, F(R) being the negative gradient of the potential energy along the reaction coordinate. Thirty nine single bonds were analyzed at the B3PW91/6-31++G(3d,2p) level. Both adiabatic and vertical stretching were considered; those bonds for which these give essentially the same results are labeled "pseudodiatomic.".
| Ord. | Autor | Género | Institución - País |
|---|---|---|---|
| 1 | Murray, Jane S. | Mujer |
Univ New Orleans - Estados Unidos
CleveTheoComp - Estados Unidos University of New Orleans - Estados Unidos CleveTheoComp LLC - Estados Unidos |
| 2 | Toro-Labbe, Alejandro | Hombre |
Pontificia Universidad Católica de Chile - Chile
|
| 3 | Gutierrez-Oliva, Soledad | Mujer |
Pontificia Universidad Católica de Chile - Chile
|
| 4 | Politzer, Peter | Hombre |
Univ New Orleans - Estados Unidos
CleveTheoComp - Estados Unidos University of New Orleans - Estados Unidos CleveTheoComp LLC - Estados Unidos |
| Fuente |
|---|
| Fondo Nacional de Desarrollo Científico, Tecnológico y de Innovación Tecnológica |
| Fondo Nacional de Desarrollo CientÃfico, Tecnológico y de Innovación Tecnológica |
| Proyecto FONDECYT |
| Defense Threat Reduction Agency |
| Agradecimiento |
|---|
| P.P. and J.S.M. appreciate the support of the Defense Threat Reduction Agency, Contract No. HDTRA1-07-1-0002, Project Officer Dr. William Wilson. A.T.L. and S.G.O. acknowledge the support of Proyecto FONDECYT No. 1090460. |
| P.P. and J.S.M. appreciate the support of the Defense Threat Reduction Agency, Contract No. HDTRA1-07-1-0002, Project Officer Dr. William Wilson. A.T.L. and S.G.O. acknowledge the support of Proyecto FONDECYT No. 1090460. |