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

Isabelle Navizet; N. Komiha; Roberto Linguerri; Gilberte Chambaud; P. Rosmus

doi:10.1016/j.cplett.2010.10.012

Journal articles

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

Isabelle Navizet ¹ N. Komiha Roberto Linguerri ¹ Gilberte Chambaud ¹ P. Rosmus ¹

1 MSME - Laboratoire de Modélisation et Simulation Multi Echelle

Abstract : 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.

Document type :

Journal articles

Domain :

Chemical Sciences / Theoretical and/or physical chemistry

Complete list of metadatas

https://hal-upec-upem.archives-ouvertes.fr/hal-00712853
Contributor : Roberto Linguerri <>
Submitted on : Thursday, June 28, 2012 - 1:45:45 PM
Last modification on : Thursday, March 19, 2020 - 11:52:02 AM

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

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

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