0181195 - UFCH-W 20010110 RIV NL eng J - Článek v odborném periodiku
Polák, Rudolf - Čížek, J.
On the VB Adiabatic-diabatic Picture of Bonding in CO 2+.
Journal of Molecular Structure. Theochem. Roč. 547, 1/3 (2001), s. 17-26. ISSN 0166-1280
Výzkumný záměr: CEZ:AV0Z4040901
Klíčová slova: valence bond approach * bonding * non-adiabatic coupling
Kód oboru RIV: CF - Fyzikální chemie a teoretická chemie
Impakt faktor: 0.919, rok: 2001

Simple methods to calculate non-adiabatic coupling elements and to approximately diabatize electronic states of the singlet pí manifold of a classical VB model for CO++ are used to discuss bonding in metastable species. It is shown that the bound character of an adiabatic state is compatible with a system of intersecting repulsive diabatic energy curves and associated diabatic coupling terms. The results contradict the existing interpretations of dication bonding.
Trvalý link: http://hdl.handle.net/11104/0077781