An ab initio study of the electronic structure of BF and BF+

作者：Magoulas Ilias^*; Kalemos Apostolos; Mavridis Aristides

来源：Journal of Chemical Physics, 2013, 138(10): 104312.

DOI：10.1063/1.4793738

The BF and BF+ molecular systems have been thoroughly studied by multireference variational and single reference coupled-cluster methods employing basis sets of sextuple cardinality. Potential energy curves have been constructed for 33 (BF) and 8 (BF+) states and the usual molecular parameters have been extracted most of which are in excellent agreement with the available experimental data. A characteristic feature of the BF system is the intense valence-Rydberg interaction in most of the studied states. Its X-state is of (1)Sigma(+) symmetry featuring a triple bond of roughly 182 kcal/mol at r(e) = 1.2631 angstrom. It is interesting indeed that for the last 50 years it was believed that the charge polarity of BF is B-F+. This is the first time that according to the present high level calculations, it is shown that the polarity of BF is the %26quot;normal%26quot; one B+F-, with a total charge transfer from B to F of about 0.2 electrons. Removing a rather inactive sigma electron we get the X-2 Sigma(+) BF+ state sharing similar bonding features as the X-1 Sigma(+) one of the parental molecule.

• 出版日期2013-3-14