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

Setzer, K.D.; Fink, E.H.; Alekseyev, Aleksey B.; Liebermann, Heinz‐Peter; Buenker, Robert J.

doi:10.1006/jmsp.2001.8301

Cited by 29 publications

(12 citation statements)

References 49 publications

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“…Table 8 shows a comparison of parameters for 130 TeH determined in present study with those reported by Fink et al from their FT study [7] and by Gillett et al [9] from their LMR work. Because we observed relatively few lines for the 3-2 bands of the X 2 P 3/2 spin component, we slightly deweighted B 3 when we used the constants B 0 , B 1 , B 2 , and B 3 from our case (a) fit Table 7 HundÕs case (c) constants (in cm À1 ) for the X 2 P state of 125 TeH, 124 TeH, 123 TeH, and 122 TeH (all uncertainties are 1r) (13) to determine the equilibrium constants of B e , a e , and c e . In the previous work by Fink et al, the tellurium isotopic splitting was resolved only for the few lines found for the 2-0 band of the X 2 P 3/2 spin component.…”

Section: Hund's Casementioning

confidence: 99%

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Infrared and near infrared emission spectra of TeH and TeD

Shayesteh

et al. 2005

Journal of Molecular Spectroscopy

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The vibration-rotation emission spectra for the X 2 P ground state and the near infrared emission spectra of the X 2 P 1/2 -X 2 P 3/2 system of the TeH and TeD free radicals have been measured at high resolution using a Fourier transform spectrometer. TeH and TeD were generated in a tube furnace with a DC discharge of a flowing mixture of argon, hydrogen (or deuterium), and tellurium vapor. In the infrared region, for the X 2 P 3/2 spin component we observed the 1-0, 2-1, and 3-2 vibrational bands for most of the eight isotopologues of TeH and the 1-0 and 2-1 bands for three isotopologues of TeD. For the X 2 P 1/2 -X 2 P 3/2 transition, we observed the 0-0 and 1-1 bands for TeH and the 0-0, 1-1, and 2-2 bands for TeD. Except for a few lines, the tellurium isotopic shift was not resolved for the X 2 P 1/2 -X 2 P 3/2 transitions of TeH and TeD. Local perturbations with Dv = 2 between the two spin components of the X 2 P state of TeH were found: X 2 P 1/2 , v = 0 with X 2 P 3/2 , v = 2; X 2 P 1/2 , v = 1 with X 2 P 3/2 , v = 3. The new data were combined with the previous data from the literature and two kinds of fits (HundÕs case (a) and HundÕs case (c)) were carried out for each of the 10 observed isotopologues

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Section: Hund's Casementioning

confidence: 99%

“…Towle and Brown [8] and Gillett et al [9] studied the infrared spectra of the X 2 P 3/2 spin component for TeH and TeD by CO laser magnetic resonance. Theoretical investigations of TeH have been carried by Balasubramanian et al [10,11], Pisani and Clementi [12], and Setzer et al [13].…”

Section: Introductionmentioning

confidence: 99%

Infrared and near infrared emission spectra of TeH and TeD

Shayesteh

et al. 2005

Journal of Molecular Spectroscopy

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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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“…In recent years, however, a number of methods have been developed for producing such radicals in sufficiently high concentrations to permit high-resolution spectroscopic studies in the gas phase . In the infrared region of the spectrum, direct absorption methods have been used to obtain rotationally resolved spectra of a number of such systems, in both gas cells [3,4] and free jet expansions [5][6][7][8][9][10][11][12][13][14][15][16]. The radicals of interest are typically produced by pyrolysis [5,6], microwave discharge [7][8][9][10][11][12], electric discharge [13][14][15][16] or photolysis [17][18][19][20][21][22][23][24].…”

Section: Introductionmentioning

confidence: 99%

“…In the infrared region of the spectrum, direct absorption methods have been used to obtain rotationally resolved spectra of a number of such systems, in both gas cells [3,4] and free jet expansions [5][6][7][8][9][10][11][12][13][14][15][16]. The radicals of interest are typically produced by pyrolysis [5,6], microwave discharge [7][8][9][10][11][12], electric discharge [13][14][15][16] or photolysis [17][18][19][20][21][22][23][24]. For example, flash pyrolysis has been used to generate radicals in cold supersonic jets, as first demonstrated by Kohn et al [5].…”

Section: Introductionmentioning

confidence: 99%

Free radicals in superfluid liquid helium nanodroplets: A pyrolysis source for the production of propargyl radical

Küpper

Merritt

Miller

2002

The Journal of Chemical Physics

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An effusive pyrolysis source is described for generating a continuous beam of radicals under conditions appropriate for the helium droplet pick-up method. Rotationally resolved spectra are reported for the ν 1 vibrational mode of the propargyl radical in helium droplets at 3322.15 cm -1 . Stark spectra are also recorded that allow for the first experimental determination of the permanent electric dipole moment of propargyl, namely -0.150 D and -0.148 D for ground and excited state, respectively, in good agreement with previously reported ab initio results of -0.14 D [1]. The infrared spectrum of the ν 1 mode of propargyl-bromide is also reported. The future application of these methods for the production of novel radical clusters is discussed.

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

Cited by 29 publications

References 49 publications

Infrared and near infrared emission spectra of TeH and TeD

Infrared and near infrared emission spectra of TeH and TeD

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

Free radicals in superfluid liquid helium nanodroplets: A pyrolysis source for the production of propargyl radical

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