Vibrational motions in optically excited polyacetylene and polydiacetylene oligomers are calculated using potential surfaces obtained from the collective electronic oscillators (CEO) technique. The role of the effective conjugation coordinate (ECC) in the relaxation processes following an impulsive vertical excitation from the ground state is demonstrated. Real-space analysis of the electronic transition density matrices shows the charge and bond-order redistribution taking place upon photoexcitation.

Excited-state molecular dynamics simulations of conjugated oligomers using the electronic density matrix

TOMMASINI, MATTEO MARIA SAVERIO;ZERBI, GIUSEPPE;
2001-01-01

Abstract

Vibrational motions in optically excited polyacetylene and polydiacetylene oligomers are calculated using potential surfaces obtained from the collective electronic oscillators (CEO) technique. The role of the effective conjugation coordinate (ECC) in the relaxation processes following an impulsive vertical excitation from the ground state is demonstrated. Real-space analysis of the electronic transition density matrices shows the charge and bond-order redistribution taking place upon photoexcitation.
File in questo prodotto:
File Dimensione Formato  
tommasini-jpca-2001.pdf

Accesso riservato

: Post-Print (DRAFT o Author’s Accepted Manuscript-AAM)
Dimensione 659.69 kB
Formato Adobe PDF
659.69 kB Adobe PDF   Visualizza/Apri

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/11311/513959
Citazioni
  • ???jsp.display-item.citation.pmc??? ND
  • Scopus 7
  • ???jsp.display-item.citation.isi??? 7
social impact