The benzene-ArT1intermolecular potential energy surface is evaluated using the coupled cluster linear response method. Excited state interaction energies are calculated for a set of 112 geometries as the difference between the ground state interaction energies and the corresponding "frequency shifts." Previously evaluated ground state interaction energies are used and additional calculations at relevant geometries for the T1electronic state are carried out. After fitting the interaction energies, an analytic potential with a general shape very close to the S0and S1surfaces is obtained.
Benzene-argon triplet intermolecular potential energy surface
Koch, Henrik
;
2003
Abstract
The benzene-ArT1intermolecular potential energy surface is evaluated using the coupled cluster linear response method. Excited state interaction energies are calculated for a set of 112 geometries as the difference between the ground state interaction energies and the corresponding "frequency shifts." Previously evaluated ground state interaction energies are used and additional calculations at relevant geometries for the T1electronic state are carried out. After fitting the interaction energies, an analytic potential with a general shape very close to the S0and S1surfaces is obtained.File in questo prodotto:
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