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.

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.
R. Tarroni; D. J. Clouthier
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11585/91456
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