Using quantum chemistry calculations on small clusters
we are developing accurate van der Waals potentials for
use in molecular simulations
Pairwise potentials have been developed for the following
cases:
H and He potentials.
A - A potentials for C, N, O, F, Ne, Si, P, S, Cl, and Ar.
A - B potentials for N-Cl, N-P, and P-Cl.
H-A potentials for A=C, N, O, and F.
This is the start of an ongoing effort in the Goddard group
to determine van der Waals potentials for simulations using
quantum mechanics.
Jim Gerdy
139-74, Beckman Institute
CALTECH, Pasadena, CA 91125
United States of America
E-mail: jjg@wag.caltech.edu
Messages: (800) 800-8955
Telephone: (818) 395-2723
FAX: (818) 585-0918