Multireference calculations of the phosphorescence and photodissociation of chlorobenzene
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Published on: December 27, 2018
Ya-Jun Liu1, Petter Persson, Sten Lunell
1Department of Quantum Chemistry, Uppsala University, Box 518, S-751 20 Uppsala, Sweden.
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.
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