Convergence of molecular potential energy surfaces by interpolation

Abstract

A recently proposed scheme for interpolating and iteratively improving molecular potential energy surfaces [Ischtwan and Collins, J. Chem. Phys. 100, 8080 (1994)] is evaluated by comparison with an analytic surface for the OH+H2→H2O+H reaction. An improvement in the procedure for constructing the potential surface is suggested and implemented. The most efficient means of converging the surface is determined. It is found that the probability of reaction, for example, may be accurately calculated using of the order of 200-400 data points to define the potential energy surface. Show more