Spectroscopic properties and potential energy curves of 28 electronic states of NbH

1990 ◽  
Vol 144 (2) ◽  
pp. 245-256 ◽  
Author(s):  
Kalyan K Das ◽  
K Balasubramanian
Keyword(s):  
Potential Energy ◽  
Electronic States ◽  
Spectroscopic Properties ◽  
Potential Energy Curves

Potential energy curves and dipole moment of NF molecule with inner electron correlation

2015 ◽  
Vol 93 (12) ◽  
pp. 1544-1550 ◽  
Author(s):  
Mingjie Wan ◽  
Huafeng Luo ◽  
Chengguo Jin ◽  
Duohui Huang ◽  
Fanhou Wang
Keyword(s):  
Potential Energy ◽  
Excited States ◽  
Correlation Energy ◽  
Dipole Moments ◽  
Electronic States ◽  
Spectroscopic Properties ◽  
Potential Energy Curves ◽  
Basis Set ◽  
Triplet States ◽  
Singlet And Triplet States

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, ωeχe, 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.

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