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.
2003
Atomic and Molecular Physics, and Optics
File in questo prodotto:
Non ci sono file associati a questo prodotto.

I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.

Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11384/69953
 Attenzione

Attenzione! I dati visualizzati non sono stati sottoposti a validazione da parte dell'ateneo

Citazioni
  • ???jsp.display-item.citation.pmc??? ND
  • Scopus 19
  • ???jsp.display-item.citation.isi??? 18
social impact