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 / R. Tarroni; D. J. Clouthier. - In: THE JOURNAL OF CHEMICAL PHYSICS. - ISSN 0021-9606. - STAMPA. - 133:(2010), pp. 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.
