Experimental and Theoretical Study of the Electronic States and Spectra of BiNa

Setzer, K.D.; Borkowska‐Burnecka, J.; Żyrnicki, W.; Pravilov, A.M.; Fink, E.H.; Das, Kalyan Kumar; Liebermann, Heinz‐Peter; Alekseyev, Aleksey B.; Buenker, Robert J.

doi:10.1006/jmsp.2000.8225

Cited by 17 publications

(5 citation statements)

References 28 publications

(42 reference statements)

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“…1 No explanation for these trends has yet been given, but it seems clear that it can best be sought by carrying out accurate calculations of the corresponding dipole transition moments for these systems. Over the past eight years, our research group has reported numerous calculations of radiative lifetimes for electronic and vibrational states of diatomic and triatomic molecules containing at least one heavy atom, beginning with a series of Group 15 halides, 2-5 hydrides [6][7][8] and oxides, [9][10][11] and more recently with various tellurium compounds, [12][13] BiNa 14 and TlH. 15 In each case direct comparisons between these theoretical and measured lifetimes by the group of Fink, Shestakov, and Setzer at the University of Wuppertal were possible and generally good agreement has been found between these two sets of results.…”

Section: Introductionmentioning

confidence: 99%

Ab initio spin-orbit CI calculations of the potential curves and radiative lifetimes of low-lying states of lead monofluoride

Das

Petsalakis

Liebermann

et al. 2002

The Journal of Chemical Physics

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The electronic structure of the lead monofluoride molecule is studied by means of ab initio configuration interaction ͑CI͒ calculations including the spin-orbit interaction. Potential-energy curves are generated for a large number of electronic states, of which only the X 1 2 ⌸ 1/2 ground and X 2 2 ⌸ 3/2 and A 2 ⌺ ϩ excited states have been observed experimentally. Two different methods are compared for the inclusion of spin-orbit effects in the theoretical treatment, a contracted CI which employs a basis of large-scale ⌳ -S eigenfunctions to form a rather small matrix representation of the full relativistic Hamiltonian ͑two-step approach͒, and a more computationally laborious technique which involves solution of a secular equation of order 250 000 S 2 eigenfunctions of different spin and spatial symmetry to achieve a potentially more evenly balanced description of both relativistic and electron correlation effects ͑one-step approach͒. In the present application, it is found that both methods achieve quite good agreement with measured spectroscopic constants for the X 1 , X 2 , and A states. The simpler of these methods is also employed to predict the radiative lifetimes of the latter two states. The key A 2 ⌺ ϩ -X 2 ⌸ transition moment in these calculations is found to vary strongly with internuclear distance and to vanish in the neighborhood of the respective equilibrium distances of both participating states. The computed lifetime for the A, vЈϭ0 state of 16 s overestimates the corresponding measured value by a factor of three, but those of higher vibrational states are found to decrease rather sharply with increasing vЈ, suggesting that only a slight displacement of the theoretical A -X transition moment curve is needed to explain the above discrepancy.

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Section: Introductionmentioning

confidence: 99%

Ab initio spin-orbit CI calculations of the potential curves and radiative lifetimes of low-lying states of lead monofluoride

Das

Petsalakis

Liebermann

et al. 2002

The Journal of Chemical Physics

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“…In recent years, the new field of molecular spectroscopy has been extended to the field of astrophysics and astrochemistry [9], providing an important means to explore the wonderful world of stars, planets and interstellar space [10]. Bi alloy has been widely used in the fields of semiconductor, superconductor, nuclear material and so on [11] In addition, many researchers have conducted a large number of studies on the binary complexes of lithium ALi (A=Bi, As, Te, Ag, Al, Ga, etc [12]) and other polymetallic intermetallic compounds [13][14][15]. In recent years, BiLi has attracted much attention in various fields.…”

Section: Introductionmentioning

confidence: 99%

“…In the last five years, there has been great interest in the group Va-alkali species [13,26,27]. For diatomic molecules with heavier atoms, the electronic states of the molecules can mix or split through the interaction of spin-orbit.…”

Section: Introductionmentioning

confidence: 99%

“…and others can be effectively marked, and the ground as well as some low-lying states of the molecules can be spectroscopically characterized by experimental methods [13,14]. At present, a large number of experimental studies have been applied to the study of low-lying electronic state transition spectra of diatomic molecules.…”

Section: Introductionmentioning

confidence: 99%

“…can be well detected by various technologies such as Fourier-transform spectroscopy [28,29]. Typically, Setzer et al have readily observed a great number of low-lying electronic state transitions of BiLi, BiNa, BiK, AsNa, SbK, and AsLi so far [12][13][14]. While for weaker, higher excited electronic states, and more sophisticated transition structures, it is difficult to obtain.…”

Section: Introductionmentioning

confidence: 99%

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The P-branch high-lying rovibrational transition spectral lines of BiLi molecule

Lei¹,

Fan²,

Li³

et al. 2021

Phys. Scr.

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Starting from the classical expression of the rovibrational transition spectra of diatomic molecule, the Difference Converging Method (DCM) is used again to derive a new convenient and easy-to-use analytical formula for predicting the P-branch transitional spectral lines in the highly rovibrational excited states of diatomic molecule. Based on the limited experimental low-lying transition spectra the emission spectral lines up to the rotational quantum number J = 80 of (0–0) band in the A Π 3 A 2 0 + → X 3 ∑ − X 1 0 + , X 2 1 transition systems of BiLi molecule are predicted and studied. The accuracy of prediction is analyzed in detail by using the prediction error Δδ, which gives a quantitative conclusion for the reliability of prediction data. Compared the data obtained by DCM method with experimental ones, and analyzed the v E x p t − v D C M , Δ E x p t , Δ D C M , Δ δ in deeply, the results show that the DCM method can use 11 known P-branch emission spectral lines to reliably reproduce the experimental values and accurately predict the high-excited transition spectral lines which may be difficult obtained in the experiment. It provides a new method to solve the problem of lack of high excited state transition spectra of diatomic molecules and the application of molecular spectrum in other fields.

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Experimental and Theoretical Study of the Electronic States and Spectra of TeH and TeLi

Setzer

Fink

Alekseyev

et al. 2001

Journal of Molecular Spectroscopy

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Experimental and Theoretical Study of the Electronic States and Spectra of BiNa

Cited by 17 publications

References 28 publications

Ab initio spin-orbit CI calculations of the potential curves and radiative lifetimes of low-lying states of lead monofluoride

Ab initio spin-orbit CI calculations of the potential curves and radiative lifetimes of low-lying states of lead monofluoride

The P-branch high-lying rovibrational transition spectral lines of BiLi molecule

Experimental and Theoretical Study of the Electronic States and Spectra of TeH and TeLi

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