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Multireference Calculations of the Phosphorescence and Photodissociation of Chlorobenzene
Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Quantum Chemistry. Chemistry, Department of Physical and Analytical Chemistry, Quantum Chemistry. Kvantkemi.
Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Quantum Chemistry. Chemistry, Department of Physical and Analytical Chemistry, Quantum Chemistry. Kvantkemi.
Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Quantum Chemistry. Chemistry, Department of Physical and Analytical Chemistry, Quantum Chemistry. Kvantkemi.
2004 (English)In: Journal of Chemical Physics, Vol. 121, no 11000Article in journal (Refereed) Published
Abstract [en]

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.

Place, publisher, year, edition, pages
2004. Vol. 121, no 11000
Keyword [en]
Quantum Chemistry, Phosphorescence, Photodissociation
National Category
Theoretical Chemistry
Identifiers
URN: urn:nbn:se:uu:diva-72648DOI: doi:10.1063/1.1810135OAI: oai:DiVA.org:uu-72648DiVA: diva2:100559
Available from: 2007-02-01 Created: 2007-02-01 Last updated: 2011-01-12

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Persson, PetterLunell, Sten

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