✦ LIBER ✦
General methodology in two dimensions for classical simulation of reactive and nonreactive events onab initio potential energy surfaces
✍ Scribed by Salazar, Michael R.; Bell, Richard L.
- Publisher
- John Wiley and Sons
- Year
- 1998
- Tongue
- English
- Weight
- 264 KB
- Volume
- 19
- Category
- Article
- ISSN
- 0192-8651
No coin nor oath required. For personal study only.
✦ Synopsis
A completely general two-dimensional 2D methodology for the classical simulation of reactive and nonreactive events on ab initio potential energy surfaces is introduced and tested. The methodology requires the minimum amount of information given a priori-geometries and energies at these geometries. From a list of ab initio geometries and energies, simulations may be executed and a distribution of outcomes obtained. The method introduced attempts a local approach at simulating the dynamics of the system, rather than a global analytic fit to the potential energy surface.