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.

Ab initio molecular orbital studies of the potential energy curves for the low lying triplet states of Be2 and Be3

1988 ◽  
Vol 66 (8) ◽  
pp. 2034-2040 ◽  
Author(s):  
Ratnakar K. Gosavi ◽  
Otto P. Strausz
Keyword(s):  
Potential Energy ◽  
Triplet State ◽  
Ab Initio ◽  
Potential Energy Curves ◽  
Basis Set ◽  
Triplet States ◽  
Diradical Character ◽  
State Formula ◽  
State Potential ◽  
Gaussian Basis Set

Ab initio calculations with uniform quality gaussian basis set were carried out at the RHF-SCF and CI level on the potential energy curves of the low lying triplet states of Be2 and Be3. The lowest excited state, the [Formula: see text] state of Be2 is 26.0 kcal/mol higher in energy than the ground [Formula: see text] state, and 39.4 kcal/mol lower than the separated Be(1S0) + Be(3P) atoms, with the s, p, d basis set. The next higher triplet state, the 3Πg, is only 8.7 kcal/mol above the lowest [Formula: see text] state. The [Formula: see text] and 3Πu states lie comparatively much higher than the [Formula: see text] state. All the triplet state potential curves have a bonding nature. The lowest triplet state [Formula: see text] in Be3 with D∞h symmetry lies ~15 kcal/mol above the ground [Formula: see text] state, and 48.2 kcal/mol lower than the separated atoms, 2Be(1S0) + Be(3P). The [Formula: see text] state has 1,3-diradical character and in all the higher triplet states α spin electrons are delocalized among the three Be atoms. The next higher triplet state 3Πu is 7.7 kcal/mol above the lowest [Formula: see text] state. The [Formula: see text] and 3Πg states lie much higher than the [Formula: see text] and 3Πu states. Like the triplet states of Be2, all Be3 triplet states have a bonding nature. Reaction path studies on the Be(3P) energy transfer reactions, [Formula: see text] and [Formula: see text] show that these reactions do not feature any activation energy barrier.

Accurate calculations on 20 Λ–S states of the BP radical: potential energy curves, spectroscopic parameters, and electronic transition properties

2015 ◽  
Vol 93 (10) ◽  
pp. 1088-1095 ◽  
Author(s):  
Xinxin Wang ◽  
Deheng Shi ◽  
Jinfeng Sun
Keyword(s):  
Potential Energy ◽  
Dipole Moments ◽  
Potential Energy Curves ◽  
Basis Set ◽  
Weakly Bound ◽  
Transition Dipole ◽  
Spectroscopic Parameters ◽  
Complete Basis Set ◽  
Condon Factors ◽  
S States

The potential energy curves of 20 Λ–S states of BP yeilded from the first two dissociation limits B(2Pu) + P(4Su) and B(2Pu) + P(2Du) have been calculated by the internally contracted multireference configuration interaction approach with the Davidson correction. Especially the core–valence correlation and scalar relativistic corrections are included in the present work. Potential energy curves are also extrapolated to the complete basis set limit. According to the potential energy curves, the spectroscopic parameters are determined and compared with those available in the literature. The convergent behavior of the present calculations is discussed with respect to the basis set and level of theory. Of the 20 states, the 23∑– and 33∑– states have the avoided crossings, which are very weakly bound ones, the 21∑–, and the 13Δ and 23Δ states possess a double well. Subsequently, the transition dipole moments, Franck–Condon factors, and radiative times of the transitions 31Π–b1Π, 23Δ–X3Π, 23∑––A3∑–, 33∑––A3∑–, and 15∑––15Π are calculated.

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