The intermolecular potential in NO-N-2 and (NO-N-2)(+) systems: implications for the neutralization of ionic molecular aggregates
Academic Article
Publication Date:
2008
abstract:
The characterization of the non covalent interaction potential,
responsible for the intermolecular bond in NO-N-2 and (NO-N-2)(+)
molecular aggregates, has been achieved by coupling the predictions of
a semiempirical method with the results of a scattering experiment and
ab initio calculations. The potential wells for the most stable
configurations of the neutral and ionic state, having approximatively a
T shape in both cases, fall in the same intermolecular distance range.
In addition, in the ionic state, the charge is completely localized on
the NO partner. Important implications on the dynamics of the
neutralization process, occurring as a vertical transition from ionic
to neutral state, are obtained by exploiting the analytical formulation
of the interaction and calculating energy spacings and relevant
Franck-Condon factors for both intramolecular and intermolecular
vibration modes.
responsible for the intermolecular bond in NO-N-2 and (NO-N-2)(+)
molecular aggregates, has been achieved by coupling the predictions of
a semiempirical method with the results of a scattering experiment and
ab initio calculations. The potential wells for the most stable
configurations of the neutral and ionic state, having approximatively a
T shape in both cases, fall in the same intermolecular distance range.
In addition, in the ionic state, the charge is completely localized on
the NO partner. Important implications on the dynamics of the
neutralization process, occurring as a vertical transition from ionic
to neutral state, are obtained by exploiting the analytical formulation
of the interaction and calculating energy spacings and relevant
Franck-Condon factors for both intramolecular and intermolecular
vibration modes.
Iris type:
01.01 Articolo in rivista
List of contributors:
Rosi, Marzio
Published in: