Locating saddle points of any index on potential energy surfaces by the generalized gentlest ascent dynamics
The system of ordinary differential equations for the method of the gentlest ascent dynamics (GAD) is tested to determine the saddle points of the potential energy surface of some molecules. The method has been proposed earlier [E and Zhou in Nonlinearity 24:1831 (2011)]. We additionally use the met...
| Autores: | , |
|---|---|
| Tipo de recurso: | artículo |
| Estado: | Versión aceptada para publicación |
| Fecha de publicación: | 2014 |
| País: | España |
| Institución: | Universidad de Barcelona |
| Repositorio: | Dipòsit Digital de la UB |
| OAI Identifier: | oai:diposit.ub.edu:2445/153897 |
| Acceso en línea: | https://hdl.handle.net/2445/153897 |
| Access Level: | acceso abierto |
| Palabra clave: | Química física Reaccions químiques Radicals (Química) Mecanismes de reacció (Química) Physical and theoretical chemistry Chemical reactions Radicals (Chemistry) Reaction mechanisms (Chemistry) |
| Sumario: | The system of ordinary differential equations for the method of the gentlest ascent dynamics (GAD) is tested to determine the saddle points of the potential energy surface of some molecules. The method has been proposed earlier [E and Zhou in Nonlinearity 24:1831 (2011)]. We additionally use the metric of curvilinear internal coordinates. By a number of examples, we explain the possibilities of a GAD curve; it can find the transition state of interest by a gentlest ascent, directly or indirectly, or not. A GAD curve can be a model of a reaction path, if it does not contain a turning point for the energy. We further discuss generalized GAD formulas for the search of saddle points of a higher index. We calculate diverse examples. |
|---|