Photodissociation of Bromobenzene, Dibromobenzene, and 1,3,5-Tribromobenzene

Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

Abstract

Quantum chemical calculations have been performed on the ground state and several low-lying excited states of bromobenzene, ortho-, meta-, and para-dibromobenzene, and 1,3,5-tribromobenzene using high-level ab initio and hybrid density-functional methods. Experimental observations of ultrafast predissociation in these molecules are clarified from extensive theoretical information about all low-energy potential-energy curves together with symmetry arguments. The intriguing observation that o- and m-dibromobenzene have two ultrafast predissociation channels while bromobenzene, p-dibromobenzene, and 1,3,5-tribromobenzene only have one such channel is explained from the calculated potential-energy curves. These show that the lowering of point-group symmetry from C2v to Cs along the main photodissociation reaction coordinate, which only occurs in o- and m-dibromobenzene, opens up a new predissociation channel. Dynamical quantum simulations based on the calculated potential-energy curves are used to estimate the coupling strength at the intersystem crossing point in bromobenzene. ©2004 American Institute of Physics.

Detaljer

Författare
  • Y.-J. Liu
  • Petter Persson
  • H. O. Karlsson
  • S. Lunell
  • M. Kadi
  • D. Karlsson
  • J. Davidsson
Externa organisationer
  • External Organization - Unknown
Forskningsområden

Ämnesklassifikation (UKÄ) – OBLIGATORISK

  • Atom- och molekylfysik och optik
Originalspråkengelska
Sidor (från-till)6502-6509
TidskriftJournal of Chemical Physics
Volym120
Utgivningsnummer14
StatusPublished - 2004
PublikationskategoriForskning
Peer review utfördJa
Externt publiceradJa