1987
DOI: 10.1063/1.453078
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The electronic structure of LaF: A multiconfiguration ligand field calculation

Abstract: Theoretical electronic structure of the lowest-lying states of the LaF moleculeThe electronic structure of LaO: Ligand field versus ab initio calculations

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Cited by 43 publications
(24 citation statements)
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“…This interpretation is consistent with the results of recent ab initio calculations (5) which predict the (2) 3 state to lie at an energy T e of about 13 200 cm −1 , this state being assigned to La + ( 3 D) + F − ( 1 S) in the ionic approximation of the LaF structure (to our knowledge, the only other predictions for LaF, which were obtained by Schall et al (6) from a ligand field approach, were restricted to electronic states with energies less than 10 000 cm −1 ). In this hypothesis, the levels at 13 055.90 and 13 520.63 cm −1 would be the levels v = 0 and v = 1 of the 3 2 substate, respectively; their interval of 464.73 cm −1 is compatible with the predicted value G 1/2 = 13 680 − 13 211 = 471 cm −1 , the difference between the energies of the first two vibrational levels obtained from theoretical potential energy curves (5, 7).…”
supporting
confidence: 90%
“…This interpretation is consistent with the results of recent ab initio calculations (5) which predict the (2) 3 state to lie at an energy T e of about 13 200 cm −1 , this state being assigned to La + ( 3 D) + F − ( 1 S) in the ionic approximation of the LaF structure (to our knowledge, the only other predictions for LaF, which were obtained by Schall et al (6) from a ligand field approach, were restricted to electronic states with energies less than 10 000 cm −1 ). In this hypothesis, the levels at 13 055.90 and 13 520.63 cm −1 would be the levels v = 0 and v = 1 of the 3 2 substate, respectively; their interval of 464.73 cm −1 is compatible with the predicted value G 1/2 = 13 680 − 13 211 = 471 cm −1 , the difference between the energies of the first two vibrational levels obtained from theoretical potential energy curves (5, 7).…”
supporting
confidence: 90%
“…In this calculation, they predicted the 1 ⌺ + state as the ground state and a 3 ⌬ as the low-lying excited electronic state. After comparing their results with YH 6 and LaF molecules, [7][8][9] this assumption was confirmed experimentally by Ram and Bernarth, 10 and they observed two new electronic transitions, A 1 ⌸-X 1 ⌺ + and d 3 ⌽-a 3 ⌬. To confirm theoretically the nature of the ground state and the other results in the literature and investigate new more highly excited electronic states, we present in this work an ab initio calculations for the LaH molecule.…”
Section: Introductionsupporting
confidence: 55%
“…We predicted also a favorable dipole transition moment for the (2) 3 ⌸ -(1) 3 ⌬ system. The only previous predictions we knew for excited states of LaF up to 10 000 cm Ϫ1 are from a ligand field approach 11 in which LaF was modelized as a nonpolarisable point F Ϫ ligand on the two outer electrons of the cation La ϩ . As could be expected, ab initio predictions are seen to be by far more accurate, nevertheless the most elaborated form of the ligand field model was able to predict quite quantitatively the position of the (1) 1 ⌬ state as well as the energy splitting (1) 3 ⌬ 1 -(1) 3 ⌬ 2 .…”
Section: Resultsmentioning
confidence: 99%
“…10 Theoretical data are by far more scarce than experimental ones for this molecule. We knew of only a multiconfiguration ligand field calculation of its electronic spectrum 11 and an ab initio study of its ground state. 12 So, in close connection with the experimentalists of our laboratory who are still engaged in the study of excited states of LaF, it appeared of strong interest to investigate the low-lying states of this molecule from ab initio methods.…”
Section: Introductionmentioning
confidence: 99%