Index of content:
Volume 123, Issue 9, 01 September 2005
123(2005); http://dx.doi.org/10.1063/1.2031187View Description Hide Description
We have calculated new potential-energysurfaces for the lowest two spin-aligned states of the trimer. This calculation shows a seam of conical intersections between these states resulting from the extra symmetry of the system when the atoms are in a collinear arrangement. This seam is especially important because of its proximity to the three-body dissociation limit of the system; ultracold scattering calculations and the bound-state energies of the system will be affected by the presence of this conical intersection. In this paper we discuss the calculation of the potential-energysurface and the location of the conical intersection seam.
123(2005); http://dx.doi.org/10.1063/1.2046632View Description Hide Description
The pulling-induced rupture of noncovalent bonds is studied by the overdamped Kramers theory with full account of a time-varying barrier. Mechanic pulling reduces the energy barrier and leads to loading-rate dependence of the rupture force . Tested against Langevin dynamics, four distinct regimes are identified, including kinetic dominant, weak pulling, strong pulling, and mechanic pulling dominant. Asymptotic analyses show that in weak pulling regime and becomes in strong pulling regime. Kinetic informations such as activation energy and critical force were extracted from pulling experiments for biotin-streptavidin complex.