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Spectroscopic parameters and molecular constants of X1+ and a3 electronic states of BF radical

Shi De-Heng Niu Xiang-Hong Sun Jin-Feng Zhu Zun-Lue

Spectroscopic parameters and molecular constants of X1+ and a3 electronic states of BF radical

Shi De-Heng, Niu Xiang-Hong, Sun Jin-Feng, Zhu Zun-Lue
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  • Received Date:  12 June 2011
  • Accepted Date:  10 May 2012
  • Published Online:  05 May 2012

Spectroscopic parameters and molecular constants of X1+ and a3 electronic states of BF radical

  • 1. Department of Foundation, The First Aeronautical College of Air Force, Xinyang 464000, China;
  • 2. College of Physics & Information Engineering Henan Normal University, Xinxiang 453007, China
Fund Project:  Project supported by the National Natural Science Foundation of China (Grant Nos. 10874064 and 61077073), the Program for Science Technology Innovation Talents in Universities of Henan Province in China (Grant No. 2008 HASTIT008), and the Natural Science Foundation of Educational Bureau of Henan Province in China (Grant No. 2011C140002).

Abstract: The potential energy curves (PECs) of the X1+ and a3 electronic states of the BF radical are studied by employing the ab initio quantum chemical method. The calculations are performed by using the complete active space self-consistent field (CASSCF) method followed by the valence internally contracted multireference configuration interaction (MRCI) approach in combination with the basis set, aug-cc-pV6Z, for internuclear separations from 0.095 to 1.33 nm. The effects of the Davidson modification and core-valence correlation and relativistic corrections on the PECs are included. The way to consider the relativistic correction is to employ the second-order DouglasKroll Hamiltonian approximation. The relativistic correction is carried out at the level of cc-pV5Z basis set. And the core-valence correlation correction is made by using the cc-pCV5Z basis set. With the PECs obtained here, the spectroscopic parameters (De, Re, e, exe, eye, Be and e) are determined and compared with those reported in the literature. With the PECs obtained by the MRCI+Q/aug-cc-pV6Z+CV+DK calculations, the complete vibrational states are computed for each electronic state when J = 0. And the vibrational levels, the inertial rotation constants and the centrifugal distortion constants of the first 20 vibrational states of each electronic state are reported. On the whole, as expected, the spectroscopic parameters and molecular constants closest to the experimental data are determined by the MRCI+Q/ aug-cc-pV6Z+DK+CV calculations for the two electronic states.

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