On the formation of S2O at low energies: An ab initio study

The potential energy curves and the spin-orbit couplings for all the electronic states correlating with the lowest dissociation asymptote of S2O have been calculated by accurate ab initio approaches, including full-valence complete active space self-consistent field and internally contracted multi-r...

Full description

Saved in:
Bibliographic Details
Published in:Chemical physics letters 2010-11, Vol.500 (4-6), p.207-210
Main Authors: Navizet, Isabelle, Komiha, Najia, Linguerri, Roberto, Chambaud, Gilberte, Rosmus, Pavel
Format: Article
Language:English
Subjects:
Chemical Sciences
or physical chemistry
Theoretical and
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 curves and the spin-orbit couplings for all the electronic states correlating with the lowest dissociation asymptote of S2O have been calculated by accurate ab initio approaches, including full-valence complete active space self-consistent field and internally contracted multi-reference configuration interaction. One-dimensional cuts of the three-dimensional potential energy surfaces are presented for linear and bent geometries, providing useful energetic information on the different paths of formation of S2O, starting from various fragments.
ISSN:0009-2614
DOI:10.1016/j.cplett.2010.10.012