Ab initio computation of the interaction energy curves for some low-lying states of CO which dissociate to ground-state3P O and3P C atoms

Autor:	Rosenkrantz, M. E., Bohr, J. E., Konowalow, D. D.
Zdroj:	Theoretica Chimica Acta; January 1992, Vol. 82 Issue: 1-2 p153-163, 11p
Abstrakt:	Summary We investigate the molecular electronic structure of the quintet states of CO which correspond to the C(3P)+O(3P) interaction at several levels of theory. We find the 15S+ state to be relatively deeply bound (De ca. 587 cm-1) while the other quintets have relatively shallow potential wells (De<40 cm-1) according to our multireference configuration interaction calculations which are counterpoise corrected for basis set superposition effects. Our results are in qualitative accord with the recent semiempirical estimates of Bussery and co-workers [(1989) Chem. Phys. 134:7].
Databáze:	Supplemental Index
Externí odkaz:	Zobrazit plný text záznamu Full text from SpringerLink