RHF potential energy surface for the collinear reaction of Na with HF

The potential energy surface for the reaction of Na and HF has been obtained from a RHF direct minimization method using an extended GTO basis set. Features of the surface were examined by fitting calculated values using cubic splines. The transition state occurs in the exit channel 40.9 Kcal/mole a...

Full description

Saved in:
Bibliographic Details
Published in:Journal of molecular structure 1986-03, Vol.142, p.525-528
Main Authors: Paniagua, M., Garcia De La Vega, J.M., Alvarez Collado, J.R., Sanz, J.C., Alvariño, J.M., Lagana, A.
Format: Article
Language:English
Citations: Items that this one cites
Items that cite this one
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary:The potential energy surface for the reaction of Na and HF has been obtained from a RHF direct minimization method using an extended GTO basis set. Features of the surface were examined by fitting calculated values using cubic splines. The transition state occurs in the exit channel 40.9 Kcal/mole above the reactants asymptote. Possible dynamical properties of the system are also discussed.
ISSN:0022-2860
1872-8014
DOI:10.1016/0022-2860(86)85172-9