2026-04-05T12:40:49Zhttps://recercat.cat/oai/requestoai:recercat.cat:2445/1596032025-12-04T21:42:16Zcom_2072_1057col_2072_478917col_2072_478933
RECERCAT
author
Bofill i Villà, Josep M.
author
Quapp, Wolfgang
author
Bernuz, Efrem
2020-05-11T09:51:21Z2020-05-11T09:51:21Z2014-09-302020-05-11T09:51:21Z
The study of molecular systems involves models describing the evolution of the system through barriers separating basins of attraction on a high dimensional potential energy surface. It is a challenge problem inherent to a complex molecular system. Recently Samanta and E (J Chem Phys 136:124104, 2012) have proposed an extended gentlest ascent dynamics where the system should hop from one saddle point on a potential energy surface to a next saddle point. In the present study we do an analysis of this dynamical model using different two-dimensional potential energy surfaces. The extended gentlest ascent dynamics is a model that corresponds in its mathematical formulation to a set of first order ordinary differential equations. Due to this fact the initial conditions and features are also studied to see their effect on the dynamical behavior.
(c) Springer Verlag, 2014 info:eu-repo/semantics/openAccess
Química quàntica
Química física
Quantum chemistry
Physical and theoretical chemistry
Some remarks on the model of the extended gentlest ascent dynamics
info:eu-repo/semantics/article info:eu-repo/semantics/acceptedVersion