Time resolved observation of the solvation dynamics of a Rydberg excited molecule deposited on an argon cluster-I: DABCO<sup>☆</sup>at short times

Awali, S.; Poisson, L.; Soep, B.; Gaveau, M.‐A.; Briant, M.; Pothier, C.; Mestdagh, J. M.; Rhouma, Mounir Ben El Hadj; Hochlaf, M.; Mazet, Vincent; Faisan, Sylvain

doi:10.1039/c3cp53172d

Cited by 20 publications

(25 citation statements)

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“…The absorption spectrum is obtained here by means of a pump− probe experiment based on photoelectron spectroscopy previously used to investigate alkaline earth atoms 21 or DABCO molecule 22 trapped at the surface of such Ar N clusters. The results are analyzed by means of simulations based on a model recently used to investigate the trapping of light alkali metals in the bulk of an Ar matrix.…”

Section: Introductionmentioning

confidence: 99%

Spectroscopy and Dynamics of K Atoms on Argon Clusters

et al. 2015

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We present a combined experimental and simulation study of the 4s → 4p photoexcitation of the K atom trapped at the surface of ArN clusters made of a few hundred Ar atoms. Our experimental method based on photoelectron spectroscopy allows us to firmly establish that one single K atom is trapped at the surface of the cluster. The absorption spectrum is characterized by the splitting of the atomic absorption line into two broad bands, a Π band associated with p orbitals parallel to the cluster surface and a Σ band associated with the perpendicular orientation. The spectrum is consistent with observations reported for K atoms trapped on lighter inert gas clusters, but the splitting between the Π and Σ bands is significantly larger. We show that a large amount of K atoms are transiently stuck and eventually lost by the Ar cluster, in contrast with previous observations reported for alkaline earth metal systems. The excitation in the Σ band leads systematically to the ejection of the K atom from the Ar cluster. On the contrary, excitation in the Π band leads to the formation of a bound state. In this case, the analysis of the experimental photoelectron spectrum by means of nonadiabatic molecular dynamics simulation shows that the relaxation drives the system toward a basin where the coordination of the K atom is 2.2 Ar atoms on the average, in a poorly structured surface.

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Section: Introductionmentioning

confidence: 99%

Spectroscopy and Dynamics of K Atoms on Argon Clusters

et al. 2015

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“…A detailed description of the experimental setup appears in former publications of our group. [20][21][22] The setup was installed on the femtosecond SLIC/LUCA laser facility at CEA Saclay 1 .…”

Section: Methodsmentioning

confidence: 99%

Excited State Dynamics of Isolated 6‐ and 8‐Hydroxyquinoline Molecules

Mestdagh

Poisson

2020

ChemPhysChem

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The photoinduced dynamics of isolated n-hydroxyquinoline (nHQ) molecules (n = 6,8) was investigated in femtosecond pump-probe experiments. A qualitative difference was found between 8HQ and 6HQ. After an initial rapid decay corresponding to the departure of the initial wavepacket out of the Franck-Condon region of the excitation, the 8HQ probe signal decays to zero in 0.37 ps whereas a much longer time constant of 10.4 ps is observed in 6HQ. This interrogates on the role played by the intramolecular H-bond N� � �HO which is at play the 8HQ molecule. Ab-initio were performed at the MCSCF/aug-cc-pVDZ level on the 8HQ molecule to help the discussion. A complex energy landscape was found, which includes a conical intersection.

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“…The variations of ∆ 2 E, where ∆ 2 E(n) = E(n + 1) − 2E(n) + E(n − 1), with n are presented in Figure 3(c). One can see that the structures for n = 4, 8,10,12,14,16,18,21,22,23,25,26,28,30,32,34,36,38,40,41,44,45, and 54 are relatively stable. The selected sizes n = 8, 12, 18, 22, 25, and 54 correspond to the most stable clusters.…”

Section: B Structures Of No + Ar N Clusters For 5 ≤ N ≤ 54mentioning

confidence: 98%

“…A high accuracy was achieved. [8][9][10][11][12][13][14] In contrast, computations on ionized complexes have been rather few-in part because in a number of cases the ground ionic states are open-shell species and so more difficult to compute than their (frequently) closed-shell neutral counterparts. In addition, there is a paucity of experimental data available for these species to make fruitful comparisons and therefore to validate the theoretical approaches used for their studies.…”

Section: Introductionmentioning

confidence: 99%

“…In this context, we may mention the experimental and theoretical works that have been successfully performed on Na + 2 Ar n , 15 Na + Ar n , 16 Li + Ar n , 17 I 2 − Ar n , 18 O − Ar n , 19 (NO + ) m Ar n , 20-23 NO + Rg x (x = 1-2, Rg = Ar and Ne), 24 BeO + Ar n , 12 HCl + Ar n , 25 and even relatively large molecules such as HN 2 + Ar n , 26 NH 3 + Ar n , 27 and DABCO + -Ar n . 13,14 At present, we treat the case of the sequential solvation of NO + cation in Ar clusters by means of ab initio and model techniques. Previously, the NO + Ar ionic complex has been studied by Wright et al,20,28 Lee et al, 29 and by Hochlaf and co-workers 21 using ab initio methodologies.…”

Section: Introductionmentioning

confidence: 99%

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Microsolvation of NO+ in Arn clusters: A theoretical treatment

Mohamed

Slama

Hammami

et al. 2015

The Journal of Chemical Physics

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At present, we investigate the structure and the stability of NO(+)Arn (n ≤ 54) ionic clusters using analytical potential functions. The energy of these systems is described using additive potentials with VNO(+)Ar and VAr-Ar representing the pair potential interactions. To find the geometry of the lowest energy isomers of the NO(+)Arn clusters, we use the so-called basin hopping method of Wales et al. which combines a Monte-Carlo exploration and deformation method. The reliability of our model was checked by deriving the structures of the NO(+)Arn systems (n = 1, 2, 3 and 4) using ab initio Moller-Plesset perturbation theory up to second order (MP2) in connection with the aug-cc-pVTZ basis set. Magic numbers for sizes n = 8, 12, 18, 22, and 25 are found and they show a high relative stability. Our results reveal that a transition in the NO(+) ion coordination from 8 (square antiprism) to 12 (icosahedrons) occurs for n = 11. Examination of the stable structures of the ionic clusters demonstrates that the first solvation shell closes at n = 12. Furthermore, we found that the NO(+)Arn (n = 12-54) clusters are structurally very similar to the homogenous rare gas clusters with a polyicosahedral packing pattern. The distribution exhibits an additional magic number at n = 54, consistent with the completion of a second solvation sphere around NO(+). The effects of microsolvation of NO(+) cation in Ar clusters are also discussed. Generally, our results agree with the available experimental and theoretical findings on NO(+)Arn clusters and more generally on diatomics solvated in Ar clusters.

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Time resolved observation of the solvation dynamics of a Rydberg excited molecule deposited on an argon cluster-I: DABCO^☆at short times

Cited by 20 publications

References 53 publications

Spectroscopy and Dynamics of K Atoms on Argon Clusters

Spectroscopy and Dynamics of K Atoms on Argon Clusters

Excited State Dynamics of Isolated 6‐ and 8‐Hydroxyquinoline Molecules

Microsolvation of NO+ in Arn clusters: A theoretical treatment

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Time resolved observation of the solvation dynamics of a Rydberg excited molecule deposited on an argon cluster-I: DABCO☆at short times

Cited by 20 publications

References 53 publications

Spectroscopy and Dynamics of K Atoms on Argon Clusters

Spectroscopy and Dynamics of K Atoms on Argon Clusters

Excited State Dynamics of Isolated 6‐ and 8‐Hydroxyquinoline Molecules

Microsolvation of NO+ in Arn clusters: A theoretical treatment

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Product

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Time resolved observation of the solvation dynamics of a Rydberg excited molecule deposited on an argon cluster-I: DABCO^☆at short times