The X22Π32→X12Π12 electronic band systems of lead monohalides in the near infrared

Ziebarth, K.; Breidohr, R.; Shestakov, O.; Fink, E.H.

doi:10.1016/0009-2614(92)85338-b

Cited by 26 publications

(22 citation statements)

References 11 publications

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“…3͒ that this quantity should depend rather strongly on vЈ, and it would be highly desirable to check this result experimentally. The X 2 radiative lifetime has also been measured, 1,33 and a value of 0.36Ϯ0.05 ms has been found, some 72 times longer than for the A state's value. The present computed lifetime values are also given in Table VI as a function of vЈ.…”

Section: B Radiative Lifetimesmentioning

confidence: 92%

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: B Radiative Lifetimesmentioning

confidence: 92%

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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“…(ii) cesses are unlikely, observation of the B r X and C r X Chemiluminescence studies in the NIR region have led to chemiluminescence rather points to the existence of unobservation of an intense band system between 1300 and known electronic states in the energy range of 14 000-28 000 cm 01 . (iii) Observation of transitions between the fine structure components of widely split X 2 P and X 3 S for a number of heavy-metal containing species (20)(21)(22)(23)(24). and quartz tubes.…”

Section: Introductionmentioning

confidence: 99%

Electronic States and Spectra of BiO

Shestakov

Breidohr

Demes

et al. 1998

Journal of Molecular Spectroscopy

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“…The spin-orbit coupling constant A and its centrifugal distortion correction term A D were also not determined as only the 2 Π 1/2 component was investigated and so A was held to the literature value for each isotopologue and A D fixed to zero. 9 In this study, the values of A and A D have no influence on the fits since only the 2 Π 1/2 component was investigated. For each set of transitions, the weighted non-linear least squares fit gave a RMS error less than 1 indicating that the fitted parameters modelled the system extremely well.…”

Section: Spectroscopic Analysis Of Pbi and Snimentioning

confidence: 99%

“…More recent studies include the work by Ziebarth et al which reported vibrational constants (ω e and ω e x e ) as well as spin-orbit coupling within the 2 Π ground state of the lead monohalides (PbF, PbCl, PbBr, and PbI). 9 In this study, PbI was generated by reacting PbI 2 with H atoms via a discharge source. The emission signal was then recorded using a Fourier transform infrared spectrometer.…”

Section: Introductionmentioning

confidence: 99%

The pure rotational spectra of the open-shell diatomic molecules PbI and SnI

Evans

Needham

Walker

et al. 2015

The Journal of Chemical Physics

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Articles you may be interested inPure rotational spectra of the ground electronic states of lead monoiodide and tin monoiodide have been measured using a chirped pulsed Fourier transform microwave spectrometer over the 7-18.5 GHz region for the first time. Each of PbI and SnI has a X 2 Π 1/2 ground electronic state and may have a hyperfine structure that aids the determination of the electron electric dipole moment. For each species, pure rotational transitions of a number of different isotopologues and their excited vibrational states have been assigned and fitted. A multi-isotopologue Dunham-type analysis was carried out on both species producing values for Y 01 , Y 02 , Y 11 , and Y 21 , along with Λ-doubling constants, magnetic hyperfine constants and nuclear quadrupole coupling constants. The Born-Oppenheimer breakdown parameters for Pb have been evaluated and the parameter rationalized in terms of finite nuclear field effects. Analysis of the bond lengths and hyperfine interaction indicates that the bonding in both PbI and SnI is ionic in nature. Equilibrium bond lengths have been evaluated for both species. C 2015 AIP Publishing LLC. [http://dx

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The X22Π32→X12Π12 electronic band systems of lead monohalides in the near infrared

Cited by 26 publications

References 11 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

Electronic States and Spectra of BiO

The pure rotational spectra of the open-shell diatomic molecules PbI and SnI

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