Theoretical study of the electronic structure of the ArKr* exciplex

Spiegelmann, F.; Gadéa, Florent Xavier; Castex, M. C.

doi:10.1016/0301-0104(90)89114-6

Cited by 39 publications

(37 citation statements)

References 54 publications

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“…This is a typical practice in such calculations as, for example, was the case for the calculations on ArKr. 11 As shown in Table I, the calculated splittings of the Ar*(3p 5 4s, 3 P, 1 P) and the Ne*(2p 5 3s, 3 P, 1 P) levels are in excellent agreement with the corresponding experimental values.…”

supporting

confidence: 74%

“…The most appropriate ab initio methods to calculate interaction potentials for the excited states of rare gas dimers, especially for the heavier pairs, make use of relativistic effective core potentials ͑RECP͒ and have been applied to states of ArNe 10 and ArKr. 11 Similar work on XeHe and XeAr 12 employed an RECP treatment combined with a model Hamiltonian calculation of the radial coupling matrix elements.…”

Section: Introductionmentioning

confidence: 99%

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Potential energy curves and dipole transition moments for electronic states of ArHe and HeNe

Petsalakis

Theodorakopoulos

Liebermann

et al. 2001

The Journal of Chemical Physics

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Relativistic core-potential calculations have been carried out on the ground and excited ⍀ states of ArHe and HeNe correlating with the atomic limits Ar*(3p 5 4s, 3 P, 1 P) and Ne*(2p 5 3s, 3 P, 1 P), respectively, and with ground-state He atoms. The potential energy curves of the excited states of ArHe are repulsive. The potential energy curves of the 0 Ϫ ͑I͒, 1͑I͒ and 0 ϩ ͑II͒2p→3s states of HeNe show a local Rydberg minimum at 2.8 bohr and a barrier at 4.0 bohr, while the other excited state potentials of HeNe are repulsive. For both ArHe and HeNe, large dipole transition moments are calculated connecting the ground state with states dissociating to atomic limits from which radiative transitions to the atomic ground state are allowed. Small but nonzero dipole transition moments are obtained for short internuclear distances for the transitions from the 1͑I͒ state, which correlates with the metastable 3 P 2 state of Ar ͑in ArHe͒ or Ne ͑in HeNe͒. The radiative lifetime of the 1͑I͒ state of HeNe ͑estimated from the vertical transition at 2.8 bohr͒ is 18 s.

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supporting

confidence: 74%

Section: Introductionmentioning

confidence: 99%

Potential energy curves and dipole transition moments for electronic states of ArHe and HeNe

Petsalakis

Theodorakopoulos

Liebermann

et al. 2001

The Journal of Chemical Physics

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“…This is a typical practice in such calculations. 10,15 As shown in Table I, the calculated splittings of the Xe*(5p 5 6s, 3 P, 1 P) and the Ar*(3p 5 4s, 3 P, 1 P) levels are in excellent agreement with the corresponding experimental values.…”

supporting

confidence: 77%

“…The precise determination of the shallow minima generally found in these systems require large configuration interaction ͑CI͒ expansions and adequate basis sets, especially in the Rydberg part. Often, minima which have been proposed in experimental work are not found in the calculations, as for example in the excited states of Kr-Ar, 10 while errors of Ϯ300 cm Ϫ1 in the calculated potential wells are not unexpected. 11 Furthermore, it is essential to include spin-orbit coupling in order to calculate the electronic states correctly.…”

Section: Introductionmentioning

confidence: 97%

“…Good potentials for the ground states of the RgRgЈ systems have been reported and one could focus on the excited-state requirements. 12,13 Appropriate ab initio methods to calculate potential energy curves for the electronic states of these molecules make use of relativistic core potentials and such calculations have been reported for heteronuclear systems such as KrAr, 10 ArNe, 14 XeHe and XeAr 11 and more recently ArHe and HeNe. 15 The calculations on ArHe showed that for such systems it is necessary to employ at least a double-zeta Rydberg basis on the heavier atom in order to calculate the potential energy curves free from spurious ''bumps'' and minima.…”

Section: Introductionmentioning

confidence: 99%

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Potential energy curves and dipole transition moments for excited electronic states of XeKr and ArNe

Petsalakis

Theodorakopoulos

Liebermann

et al. 2002

The Journal of Chemical Physics

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Relativistic core-potential calculations have been carried out on ⍀ states resulting from the interaction of Xe* (5p 5 6s, 3 P, 1 P) with ground-state Kr atoms as well as for the system Ar* (3p 5 4s, 3 P, 1 P) with ground-state Ne, using different basis sets and configuration interaction procedures. The present calculations on ArNe, employing larger sets of Rydberg functions than those of the previous calculations, yield totally repulsive potentials for the excited states of ArNe. Similar calculations on XeKr obtain shallow minima ͑600-860 cm Ϫ1 ͒ in the potential energy curves of the excited states at large internuclear distances ͑6.9-7.8 bohr͒. Dipole transition moments have been calculated and strong radiative transitions are predicted from excited states to the ground state. The 1(I) state, correlating with the metastable 3 P 2 state of Xe is found to have a small but nonzero dipole transition moment at short and intermediate nuclear distances leading to a radiative lifetime for the vϭ0 level of this state of 21.0 s.

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Calculation of excitation and photoionization spectra by quasi‐degenerate perturbation theory

Lisini

Decleva

1994

Int J of Quantum Chemistry

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The ability of the QDFT CI method, in which the quasi-degenerate perturbation theory is applied within the configuration interaction (CI) approach, in dealing with the calculation of excitation and photoionization spectra is shown through an overview of comparisons between the QDFT CI values and the full CI ones in the same basis set. A direct comparison with the experimental data is given for the core photoelectron spectrum of Ne and the valence photoelectron spectra of Ar and HC1. The quality of the results obtained is very satisfactory, both as regards the energies and the wave functions, indicating the validity and the flexibility of the method that can confidently be applied also in cases where strong correlation effects are present. 0 1994 John Wiley t Sons, Inc.

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Theoretical study of the electronic structure of the ArKr* exciplex

Cited by 39 publications

References 54 publications

Potential energy curves and dipole transition moments for electronic states of ArHe and HeNe

Potential energy curves and dipole transition moments for electronic states of ArHe and HeNe

Potential energy curves and dipole transition moments for excited electronic states of XeKr and ArNe

Calculation of excitation and photoionization spectra by quasi‐degenerate perturbation theory

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