Premium
A Strategy for the Regional Characterization of Potential Energy Surfaces
Author(s) -
Yeh YouHsing,
Fink William H.
Publication year - 1986
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.540070417
Subject(s) - potential energy , potential energy surface , representation (politics) , characterization (materials science) , basis set , ground state , maximization , grid , mathematics , surface (topology) , basis (linear algebra) , chemistry , computational chemistry , molecule , physics , quantum mechanics , geometry , mathematical optimization , optics , politics , political science , law
The problem of characterization of a region of an n ‐dimensional potential energy surface with maximization of the quality of representation for a given amount of computational effort is examined with the aid of well known theorems from numerical analysis. A choice of nonlinear grid and a representation of the potential expanded in Chebyshev polynomials is shown to be efficient. The strategy was applied to a two‐dimensional analytical representation of a transition state and to the ground‐state equilibrium geometry region of the Hartree‐Fock potential energy surface obtained with split‐valence basis sets for H 2 O, H 2 S, and H 2 Se. Results are reported for the equilibrium geometries and force constants for these molecules. Results are comparable to those obtained by others for H 2 O and H 2 S. A full set of values is reported for H 2 Se.