One and Two-Electron Investigation of Electronic Structure for Ba<sup>+</sup>Xe and BaXe van der Waals Molecules in a Pseudopotential Approach

Abdessalem, Kawther; Mejrissi, Leila; Issaoui, Noureddine; Oujia, Brahim; Gadéa, Florent Xavier

doi:10.1021/jp4054583

Cited by 25 publications

(30 citation statements)

References 49 publications

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“…It is this initial crossing which leads to fluorescence quenching that dominates all Ba/Xe sites at elevated temperatures. The recent PECs for Ba-Xe, calculated by Abdessalem 24 and co-workers, including configuration interaction but using pseudopotentials, have obtained similar results which demonstrate also a crossing between these two curves.…”

Section: E Temperature Dependencesupporting

confidence: 58%

“…The SOCI calculations are also compared with results obtained by means of two different methods based on a valence configuration interaction combined with a core-polarization pseudopotential. 24,25 Our reference calculations give slightly shorter and deeper potential wells than those obtained in Ref. 25.…”

Section: B Theoreticalmentioning

confidence: 49%

“…The results of Ref. 24 give, on the contrary, bond lengths which are too short and potential wells which are too deep. Regarding the use of the SOCI for the DIM parameterization, they provide us with a consistent set of data and it must be emphasized that the exact position of the minima is not critical for these rather flat potential energy curves.…”

Section: B Theoreticalmentioning

confidence: 95%

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An investigation of the sites occupied by atomic barium in solid xenon—A 2D-EE luminescence spectroscopy and molecular dynamics study

Davis

Gervais

McCaffrey

2018

The Journal of Chemical Physics

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A detailed characterisation of the luminescence recorded for the 6p P-6s S transition of atomic barium isolated in annealed solid xenon has been undertaken using two-dimensional excitation-emission (2D-EE) spectroscopy. In the excitation spectra extracted from the 2D-EE scans, two dominant thermally stable sites were identified, consisting of a classic, three-fold split Jahn-Teller band, labeled the blue site, and an unusual asymmetric 2 + 1 split band, the violet site. A much weaker band has also been identified, whose emission is strongly overlapped by the violet site. The temperature dependence of the luminescence for these sites was monitored revealing that the blue site has a non-radiative channel competing effectively with the fluorescence even at 9.8 K. By contrast, the fluorescence decay time of the violet site was recorded to be 4.3 ns and independent of temperature up to 24 K. The nature of the dominant thermally stable trapping sites was investigated theoretically with Diatomics-in-Molecule (DIM) molecular dynamics simulations. The DIM model was parameterized with ab initio multi-reference configuration interaction calculations for the lowest energy excited states of the Ba⋅Xe pair. The simulated absorption spectra are compared with the experimental results obtained from site-resolved excitation spectroscopy. The simulations allow us to assign the experimental blue feature spectrum to a tetra-vacancy trapping site in the bulk xenon fcc crystal-a site often observed when trapping other metal atoms in rare gas matrices. By contrast, the violet site is assigned to a specific 5-atom vacancy trapping site located at a grain boundary.

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Section: E Temperature Dependencesupporting

confidence: 58%

Section: B Theoreticalmentioning

confidence: 49%

Section: B Theoreticalmentioning

confidence: 95%

See 1 more Smart Citation

An investigation of the sites occupied by atomic barium in solid xenon—A 2D-EE luminescence spectroscopy and molecular dynamics study

Davis

Gervais

McCaffrey

2018

The Journal of Chemical Physics

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“…This system, composed of 38 electrons, is considered as a two effective electron system taking benefit of the shape consistent relativistic pseudopotential technique developed by Durand and Barthelat and used in several studies . In this study, the electronic energy was determined first at the self‐consistent field including the core valence electron correlation with with effective core potential (ECP), core polarization potentials (CPP) methods and FCI calculations using the package codes of Toulouse . In this study, we report new results which characterize highly electronic states below the (Sr 2+ + H − ) limit extending the work of Aymar and Dulieu focusing on (X‐E) states.…”

Section: Theory and Computational Detailsmentioning

confidence: 99%

Ab initio calculation of the electronic structure of the strontium hydride ion (SrH⁺)

Habli

Mejrissi

Issaoui

et al. 2014

Int J of Quantum Chemistry

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The potentials, spectroscopic properties and electric dipole moments of SrH+ are computed for 63 molecular states dissociating up to Sr2+ + H− using an ab initio approach. The ab initio formalism is based on large basis sets, nonempirical atomic pseudopotential for strontium core, correlation treatment for core valence through the effective core polarization potentials and for valence through full valence configuration interaction. Our theoretical molecular constants match published values very well and a large amount of new results is produced. Unusual potential shapes are found in 1Σ+ states often caused by avoided crossing series between them and imprinted by the ionic state Sr2+H−. The high potential energy curves suggest, it is possible to form H− or at least to neutralize H+ in collisions with strontium. © 2014 Wiley Periodicals, Inc.

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“…The realization of the complete configuration interaction is thus easily allowed. This study has been performed using the Toulouse package code …”

Section: Methodsmentioning

confidence: 99%

Charge transfer ionic character illustration for strontium hydride ion through a diabatic investigation

Mejrissi

Habli

Oujia

et al. 2018

Int J of Quantum Chemistry

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Adiabatic and diabatic studies are performed for the strontium hydride ion (SrH)+. Potential energy surface and electric dipole moment for the ground and all excited states dissociating up to the charge transfer ionic limit Sr2+H− have been investigated and analyzed in adiabatic and diabatic representations. The adiabatic approach uses the pseudo potential for the strontium atom complemented by core polarization potential operators, reducing the calculation to a two effective electrons system where full configuration interaction can be easily performed. The adiabatic results have been improved by a simple correction of the hydrogen electron affinity for all 1Σ+ states. The diabatic results reveal the strong imprint of the charge transfer ionic state in the 1Σ+ adiabatic states.

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One and Two-Electron Investigation of Electronic Structure for Ba⁺Xe and BaXe van der Waals Molecules in a Pseudopotential Approach

Cited by 25 publications

References 49 publications

An investigation of the sites occupied by atomic barium in solid xenon—A 2D-EE luminescence spectroscopy and molecular dynamics study

An investigation of the sites occupied by atomic barium in solid xenon—A 2D-EE luminescence spectroscopy and molecular dynamics study

Ab initio calculation of the electronic structure of the strontium hydride ion (SrH⁺)

Charge transfer ionic character illustration for strontium hydride ion through a diabatic investigation

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One and Two-Electron Investigation of Electronic Structure for Ba+Xe and BaXe van der Waals Molecules in a Pseudopotential Approach

Cited by 25 publications

References 49 publications

An investigation of the sites occupied by atomic barium in solid xenon—A 2D-EE luminescence spectroscopy and molecular dynamics study

An investigation of the sites occupied by atomic barium in solid xenon—A 2D-EE luminescence spectroscopy and molecular dynamics study

Ab initio calculation of the electronic structure of the strontium hydride ion (SrH+)

Charge transfer ionic character illustration for strontium hydride ion through a diabatic investigation

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Product

Resources

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One and Two-Electron Investigation of Electronic Structure for Ba⁺Xe and BaXe van der Waals Molecules in a Pseudopotential Approach

Ab initio calculation of the electronic structure of the strontium hydride ion (SrH⁺)