Giant Renner-Teller vibronic coupling in the BF2 radical: an ab initio study of the X (2)A1 and A (2)Pi electronic states.
The potential energy surfaces (PESs) of the ground X (2)A(1) and the first excited A (2)Pi (1 (2)B(1), 2 (2)A(1)) electronic states of the BF(2) radical have been studied ab initio, using a large basis set and CCSD(T) and EOM-CCSD techniques. The calculated PESs were used to variationally calculate the energy levels up to approximately 36,000 cm(-1) above the ground state. The Renner-Teller splitting parameter (epsilon=0.928) found for the A (2)Pi state of this radical is very large which results in an unusual excited state energy level structure.
Tarroni
Riccardo
R
Dipartimento di Chimica Fisica ed Inorganica, Università di Bologna, Viale Risorgimento 4, Bologna 40136, Italy. riccardo.tarroni@unibo.it
Clouthier
Dennis J
DJ