Multireference Calculations of the Phosphorescence and Photodissociation of Chlorobenzene

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Abstract

Multireference complete active space self-consistent-field (CASSCF) and multireference CASSF second-order perturbation theory (MSCASPT2) calculations were performed on the ground state and a number of low-lying excited singlet and triplet states of chlorobenzene. The dual phosphorescence observed experimentally is clearly explained by the MSCASPT2 potential-energy curves. Experimental findings regarding the dissociation channels of chlorobenzene at 193, 248, and 266 nm are clarified from extensive theoretical information including all low-energy potential-energy curves.

Detaljer

Författare
Externa organisationer
  • External Organization - Unknown
Forskningsområden

Ämnesklassifikation (UKÄ) – OBLIGATORISK

  • Atom- och molekylfysik och optik
Originalspråkengelska
Sidor (från-till)11000-11006
TidskriftJournal of Chemical Physics
Volym121
Utgivningsnummer22
StatusPublished - 2004
PublikationskategoriForskning
Peer review utfördJa
Externt publiceradJa