The potential energy surfaces PESs of the ground X2A1 and the first excited A2Pi1 (1B1,2A1) electronic states of the BF2 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 36 000 cm−1 above the ground state. The Renner–Teller splitting parameter(eps=0.928) found for the A2Pi state of this radical is very large which results in an unusual excited state energy level structure.
R. Tarroni, D. J. Clouthier (2010). Giant Renner–Teller vibronic coupling in the BF2 radical: An ab initio study of the X2A1 and A2Pi electronic states. THE JOURNAL OF CHEMICAL PHYSICS, 133, 064304-1-064304-11 [10.1063/1.3477765].
Giant Renner–Teller vibronic coupling in the BF2 radical: An ab initio study of the X2A1 and A2Pi electronic states
TARRONI, RICCARDO;
2010
Abstract
The potential energy surfaces PESs of the ground X2A1 and the first excited A2Pi1 (1B1,2A1) electronic states of the BF2 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 36 000 cm−1 above the ground state. The Renner–Teller splitting parameter(eps=0.928) found for the A2Pi state of this radical is very large which results in an unusual excited state energy level structure.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
