Knowledge Bank

We have developed a program that incorporates spin-orbit coupling directly into the normal Jahn-Teller Hamiltonian. The effects of spin-orbit coupling on the electronic spectroscopy of Jahn-Teller active molecules will be presented. The inclusion of spin-orbit coupling in the Hamiltonian is a necessity when both Jahn-Teller coupling and spin-orbit spin-orbit coupling are significant. Furthermore, the program handles an arbitrary number of Jahn-Teller active modes. We will show that for molecules that have more than one Jahn-Teller active mode, it is necessary to perform one multi-mode Jahn-teller calculation rather than several one-mode calculations. This combined theory has been applied to the electronic spectroscopy of the methoxy family of radicals and to the group IIA and IIB metalmonomethyl radicals. The relationship of {ab initio} calculations to the spin-orbit Jaha-Teller Hamiltonian will be discussed.