Accurate probing of the repulsive X<sup>2</sup>Σ and B<sup>2</sup>Σ potentials of NaNe and NaAr by differential optical collision experiments

Großer, J.; Hoffmann, O.; Rebentrost, F.

doi:10.1088/0953-4075/33/16/103

Cited by 16 publications

(8 citation statements)

References 9 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…For Na·Kr, a modified HFD function was used to describe the X state, while the Morse function was utilized for the A state. The B state used in the simulations of the absorption and emission spectra of the Na·Ar system were those calculated by Kerner and Meyer. , These theoretical results were in good agreement with experimental results reported by Grosser, Hoffmann, and Rebentrost for the repulsive B potential. Rebentrost and co-workers determined the Na·Kr, B 2 Σ 1/2 state potential from collision-induced absorption data.…”

Section: Theoretical Methodssupporting

confidence: 83%

Investigations of the Optical Spectroscopy of Atomic Sodium Isolated in Solid Argon and Krypton: Experiments and Simulations.

et al. 2009

View full text Add to dashboard Cite

The absorption spectra of thin film samples, formed by the codeposition of sodium vapor with the rare gases have long been known to consist of complex structures in the region of the atomic sodium "yellow-doublet" lines. The photophysical characteristics of the associated luminescence (excitation/emission) spectra, indicate strong interaction between the excited P state Na atom and the rare gases (Ar, Kr, and Xe) used as host solids. This system is reinvestigated with new experimental spectroscopic results and molecular dynamics (MD) calculations. The so-called "violet" site in Ar and Kr has been produced by laser excitation of thermally deposited samples. The simulation of the "spray-on" deposition of thin films enables identification of tetravacancy (tv) sites of isolation for ground-state atomic sodium in Ar while in Kr this site is found in addition to single vacancy (sv) occupancy. Various cubic symmetry sites were taken into account to simulate absorption and emission spectra using accurate interaction potentials for the Na · RG diatomics. The wellknown 3-fold splitting in absorption, attributed to the Jahn-Teller effect, was very well reproduced but the simulated spectra for all the sites considered are located in the low energy region of the experimental bands. The evolution of the excited state Na atom is followed revealing the nature and symmetry of the sites that are transiently occupied. Consistent with the large Stokes shift observed experimentally, there is an extensive rearrangement of the lattice in the excited state with respect to the ground state. Combining all the experimental and theoretical information, an assignment of experimental violet, blue, and red absorption features is established involving single vacancy, tetravacancy, and hexavacancy sites, respectively, in Ar and Kr.

show abstract

Section: Theoretical Methodssupporting

confidence: 83%

Investigations of the Optical Spectroscopy of Atomic Sodium Isolated in Solid Argon and Krypton: Experiments and Simulations.

et al. 2009

View full text Add to dashboard Cite

show abstract

“…In the following, we will focus our attention on alkali-argon species. 16 -18,23,24 More recently, Kerner and Meyer have developed calculations using core polarization pseudopotentials which yield high quality potentials and were cited in several recent experimental works concerned with accurate determination of differential cross sections in Na-rare gas optical collisions 25 or high resolution spectroscopy studies. Very recently, the ground state of metal-rare gas dimers was also studied using coupled-cluster CCSD͑T͒ calculations.…”

Section: One-electron Pseudopotential Calculations Of Excited States mentioning

confidence: 99%

One-electron pseudopotential calculations of excited states of LiAr, NaAr, and KAr

Rhouma

Berriche

Lakhdar

et al. 2002

The Journal of Chemical Physics

View full text Add to dashboard Cite

Ab initio many-electron study for the low-lying states of the alkali hydride cations in the adiabatic representation Theoretical calculation of the excited states of the KCs molecule including the spin-orbit interactionThe potential curves and spectroscopic constants of the excited states of alkali-argon diatomics MRg ͑MϭLi, Na and K, RgϭAr͒ are calculated using usual semilocal single valence electron pseudopotentials on alkali atoms ͓͑M ϩ ͔-core pseudopotentials͒, semilocal pseudopotentials replacing all the electrons of argon ͓͑Ar͔-core pseudopotentials͒, and core polarization pseudopotentials on both centers. All states dissociating into Li͑2s, 2p, 3s, 3p, 3d, 4s, and 4p͒, Na͑3s, 3p, 3d, 4s, 4p, 4d, 5p͒ and K͑4s, 4p, 5s, 3d, 5p, 4d, 6s, 4f , 6p, 5d, 7s, 5f ͒ are considered. The core-core interactions for Li ϩ Ar and Na ϩ Ar are included using the accurate ab initio potentials of Ahmadi et al. ͓G. R. Ahmadi, J. Almlöf, and I. Roeggen, Chem. Phys. 199, 33 ͑1995͒; G. R. Ahmadi and I. Roeggen, J. Phys. B 27, 5603 ͑1994͔͒ while the K ϩ Ar ion data are determined by MP2 all-electron calculations.

show abstract

“…We stress that this result is interesting in the sense that the existence and uniqueness of the solution of the inverse problem is completely guaranteed in this case. Indeed, on one hand, it can be shown that the integral in (14) always converges; on the other hand, the uniqueness of this type of Abel transformation is well known. The final analytic expression for reconstructing the potential v 2 (r) follows from Eqs.…”

Section: Determining the Potential V 2 (R): A Standard Approachmentioning

confidence: 98%

“…The source of accurate information about such potentials is differential optical collisions [14] and observations leading to the measurement of the refraction index of a given atomic wave transmitted through a medium of rare gas atoms [15]. In the proposed example, we focus on the elastic scattering of the Na-He system.…”

Section: Improvement With Respect To the Standard Casementioning

confidence: 99%

Inverse potential scattering problem and its application to the Na-He system

2005

View full text Add to dashboard Cite

We use the phase-integral approximation in the frame of the inverse scattering theory to reconstruct a potential of the type v = v 1 +v 2 in which one component v 1 is assumed to be known a priori. We introduce an auxiliary potential with two adjustable parameters and show that the unattainable potential range (i.e., the range in which the potential cannot be reconstructed using this method) can be significantly reduced. An excellent agreement is obtained between the original potential and the current results in almost the entire range.

show abstract

Accurate probing of the repulsive X²Σ and B²Σ potentials of NaNe and NaAr by differential optical collision experiments

Cited by 16 publications

References 9 publications

Investigations of the Optical Spectroscopy of Atomic Sodium Isolated in Solid Argon and Krypton: Experiments and Simulations.

Investigations of the Optical Spectroscopy of Atomic Sodium Isolated in Solid Argon and Krypton: Experiments and Simulations.

One-electron pseudopotential calculations of excited states of LiAr, NaAr, and KAr

Inverse potential scattering problem and its application to the Na-He system

Contact Info

Product

Resources

About

Accurate probing of the repulsive X2Σ and B2Σ potentials of NaNe and NaAr by differential optical collision experiments

Cited by 16 publications

References 9 publications

Investigations of the Optical Spectroscopy of Atomic Sodium Isolated in Solid Argon and Krypton: Experiments and Simulations.

Investigations of the Optical Spectroscopy of Atomic Sodium Isolated in Solid Argon and Krypton: Experiments and Simulations.

One-electron pseudopotential calculations of excited states of LiAr, NaAr, and KAr

Inverse potential scattering problem and its application to the Na-He system

Contact Info

Product

Resources

About

Accurate probing of the repulsive X²Σ and B²Σ potentials of NaNe and NaAr by differential optical collision experiments