ISSN:
0192-8651
Keywords:
ab initio potential energy surface
;
domain
;
tessellation
;
interpolation
;
barycentric coordinates
;
Chemistry
;
Theoretical, Physical and Computational Chemistry
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
,
Computer Science
Notes:
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. © 1998 John Wiley & Sons, Inc. J Comput Chem 19: 1431-1444, 1998
Additional Material:
9 Ill.
Type of Medium:
Electronic Resource
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