The ground state van der Waals potentials of the strontium dimer and strontium rare-gas complexes

Yin, Guangjia; Li, P.; Tang, K. T.

doi:10.1063/1.3317406

Cited by 35 publications

(41 citation statements)

References 56 publications

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“…The 1 S 0 atomic structure means that the the outer s electrons are already paired up and therefore play a limited role in the bonding of two Sr atoms. Previous work has shown that this molecule is not deeply bound, with a well depth of D e = 1081.8 cm −1 [31,32]. Because of the large binding length and relatively larger mass of Sr atoms, the vibrational constant is fairly small, ω e = 40.3 cm −1 [32].…”

Section: A Diatomic Speciesmentioning

confidence: 85%

Chemical pathways in ultracold reactions of SrF molecules

Meyer

Bohn

2011

Phys. Rev. A

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We present a theoretical investigation of the chemical reaction SrF + SrF $\rightarrow$ products, focusing on reactions at ultralow temperatures. We find that bond swapping, SrF + SrF $\rightarrow$ Sr$_2$ + F$_2$, is energetically forbidden at these temperatures. Rather, the only energetically allowed reaction is SrF + SrF $\rightarrow$ SrF$_2$ + Sr, and even then only singlet states of the SrF$_2$ trimer can form. A calculation along a reduced reaction path demonstrates that this abstraction reaction is barrierless, and proceeds by one SrF molecule "handing off" a fluorine atom to the other molecule.Comment: Two column format, 7 pages, 3 figures. Submitted to PR

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Section: A Diatomic Speciesmentioning

confidence: 85%

Chemical pathways in ultracold reactions of SrF molecules

Meyer

Bohn

2011

Phys. Rev. A

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“…Energies of matrix sites (cm and co-workers, 31 where the metal -rare gas ground state interaction -was modelled using the TT empirical potential. respectively.…”

Section: Diatomicmentioning

confidence: 99%

Absorption spectroscopy of heavy alkaline earth metals Ba and Sr in rare gas matrices—CCSD(T) calculations and atomic site occupancies

Davis

McCaffrey

2016

The Journal of Chemical Physics

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Isolation of the heavier alkaline earth metals Ba and Sr in the solid rare gases (RGs) Ar, Kr, and Xe is analysed with absorption spectroscopy and interpreted partly with the assistance of ab initio calculations of the diatomic M ⋅ RG ground state interaction potentials. The y(1)P ← a(1)S resonance transitions in the visible spectral region are used to compare the isolation conditions of these two metal atom systems and calcium. Complex absorption bands were recorded in all three metal atom systems even after extensive sample annealing. Coupled cluster calculations conducted on the ground states of the nine M ⋅ RG diatomics (M = Ca, Sr, and Ba; RG = Ar, Kr, and Xe) at the coupled cluster single, double, and non-iterative triple level of theory revealed long bond lengths (>5 Å) and shallow bound regions (<130 cm(-1)). All of the M ⋅ RG diatomics have bond lengths considerably longer than those of the rare gas dimers, with the consequence that isolation of these metal atoms in a single substitutional site of the solid rare gas is unlikely, with the possible exception of Ca/Xe. The luminescence of metal dimer bands has been recorded for Ba and Sr revealing very different behaviours. Resonance fluorescence with a lifetime of 15 ns is observed for the lowest energy transition of Sr2 while this transition is quenched in Ba2. This behaviour is consistent with the absence of vibrational structure on the dimer absorption band in Ba2 indicating lifetime broadening arising from efficient relaxation to low-lying molecular states. More extensive 2D excitation-emission data recorded for the complex site structures present on the absorption bands of the atomic Ba and Sr systems will be presented in future publications.

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“… a Caculated by Porsev and Derevianko (ref ). b Experimental value by Merritt et al (ref ). c Determined by Li et al (ref ). d From IPA potential of Tiesinga et al (ref ). e Determined by Yang et al (ref ). f From Fourier-transform spectroscopy by Allard et al (ref ). g Determined by Yin et al (ref ). h From Fourier-transform spectroscopy by Stein et al (ref ). i Present determination. …”

Section: Potential Energy Curves Of Alkaline Earth Dimersmentioning

confidence: 99%

Corresponding States Principle for the Alkaline Earth Dimers and the van der Waals Potential of Ba₂

Ren

Niu

et al. 2011

J. Phys. Chem. A

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A simple method based on the corresponding states principle and the Tang-Toennies potential model is used for the determination of the ground state van der Waals potential of barium dimer. The potential energy curve calculated from the theoretical dispersion coefficients and the experimental vibrational frequency is comparable to other quantum chemical calculations. To assess its validity, the same method is used to calculate the potential of the strontium dimer, for which there are many theoretical and experimental determinations. A comparison with experimental measurements suggests that the present method is highly accurate. The potentials of five alkaline earth dimers are compared. The potentials of Mg(2), Ca(2), Sr(2), and Ba(2) are shown to be nearly conformal with each other. The potential of Be(2) has a different shape.

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The ground state van der Waals potentials of the strontium dimer and strontium rare-gas complexes

Cited by 35 publications

References 56 publications

Chemical pathways in ultracold reactions of SrF molecules

Chemical pathways in ultracold reactions of SrF molecules

Absorption spectroscopy of heavy alkaline earth metals Ba and Sr in rare gas matrices—CCSD(T) calculations and atomic site occupancies

Corresponding States Principle for the Alkaline Earth Dimers and the van der Waals Potential of Ba₂

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The ground state van der Waals potentials of the strontium dimer and strontium rare-gas complexes

Cited by 35 publications

References 56 publications

Chemical pathways in ultracold reactions of SrF molecules

Chemical pathways in ultracold reactions of SrF molecules

Absorption spectroscopy of heavy alkaline earth metals Ba and Sr in rare gas matrices—CCSD(T) calculations and atomic site occupancies

Corresponding States Principle for the Alkaline Earth Dimers and the van der Waals Potential of Ba2

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Corresponding States Principle for the Alkaline Earth Dimers and the van der Waals Potential of Ba₂