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- Title
Potential energy curves and dipole moment of NF molecule with inner electron correlation.
- Authors
Wan, Mingjie; Luo, Huafeng; Jin, Chengguo; Huang, Duohui; Wang, Fanhou
- Abstract
The potential energy curves and dipole moments for the low-lying electronic states of the NF molecule are found by using highly accurate multireference configuration interaction plus the Davidson correction with the AV5Z basis set. All 16 electrons are used in the correlation energy calculations, which are used to characterize the spectroscopic properties of a manifold for singlet and triplet states. X3Σ-, a1Δ, b1Σ+, A3Π, 23Σ-, 23Π, 21Δ, 33Σ-, 13Σ+, and 13Δ electronic states correlate with the two lowest dissociation channels N(4Su) + F(2Pu) and N(2Du) + F(2Pu) are investigated. Note that the b1Σ+ state has two depth wells, but only one depth well was observed in the experiment. The spectroscopic parameters ( Re, ωe, ωe χe, De, Be, and Te) are derived, which are in excellent agreement with the available experimental data and the other theoretical values. The molecular parameters and dipole moments for the ground and excited states are also obtained.
- Subjects
POTENTIAL energy; DIPOLE moments; NITROGEN fluorides; ELECTRON configuration; MOLECULAR structure
- Publication
Canadian Journal of Physics, 2015, Vol 93, Issue 12, p1544
- ISSN
0008-4204
- Publication type
Article
- DOI
10.1139/cjp-2015-0368