Multireference calculations of the phosphorescence and photodissociation of chlorobenzene

作者：Liu YJ; Persson P; Lunell S^*

来源：Journal of Chemical Physics, 2004, 121(22): 11000-11006.

DOI：10.1063/1.1810135

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.

• 出版日期2004-12-8