Experiment versus molecular dynamics simulation: Spectroscopy of Ba–(Ar)<i>n</i> clusters

Visticot, J. P.; Pujo, Patrick; Mestdagh, J. M.; Lallement, Alex; Berlande, J.; Sublemontier, O.; Meynadier, P.; Cuvellier, J.

doi:10.1063/1.466986

Cited by 71 publications

(69 citation statements)

References 25 publications

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“…[21][22][23] Visticot et al have studied the Ba 6s6p 1 P ← 6s 2 1 S transition for Ba atoms attached to large Ar n clusters. 24 Whetten and coworkers 25 have probed the evolution of the Al 4s ← 3p transition in AlAr n clusters as a function of the size n. More recently, Okumura and co-workers 26 have carried out similar experiments on the 3d ← 3p transition in AlAr n . Scoles and co-workers have investigated electronic transitions of Na atoms and dimers attached to liquid helium clusters.…”

Section: Introductionmentioning

confidence: 90%

A collaborative theoretical and experimental study of the structure and electronic excitation spectrum of the Bar and Bar2 complexes

Alexander

Walton

Yang

et al. 1997

The Journal of Chemical Physics

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We report the investigation of the 3s ← 2p transition in the BAr 2 cluster. In a supersonic expansion of B atoms entrained in Ar, at high beam source backing pressures we observe several features in the fluorescence excitation spectrum which cannot be assigned to the BAr diatom. Using BAr(X, B) potential energy curves which reproduce our experimental observations on this molecule and an Ar-Ar interaction potential, we employ a pairwise additive model, along with variational and diffusion Monte-Carlo treatments of the nuclear motion, to determine the lowest vibrational state of the BAr 2 cluster. A subsequent simulation of the fluorescence excitation spectrum reproduces nearly quantitatively the strongest feature in our experimental spectrum not assignable to BAr.Because of the barrier in the BAr(B 2 Σ + ) potential energy curve, the 3s ← 2p transition in the BAr 2 is predicted to have an asymmetric profile, as is found experimentally.

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Section: Introductionmentioning

confidence: 90%

A collaborative theoretical and experimental study of the structure and electronic excitation spectrum of the Bar and Bar2 complexes

Alexander

Walton

Yang

et al. 1997

The Journal of Chemical Physics

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“…This was interpreted as proof of the solid phase for such clusters. 66,67 In conclusion our work clearly shows that large rare gas and para-hydrogen clusters made of hundreds to thousands of atoms are solid and doping with PAH molecules results in surface-site occupation only.…”

Section: Assignment Of Lif Absorption Spectramentioning

confidence: 99%

Spectroscopy of 3, 4, 9, 10-perylenetetracarboxylic dianhydride (PTCDA) attached to rare gas samples: Clusters vs. bulk matrices. I. Absorption spectroscopy

Dvořák

Müller

Knoblauch

et al. 2012

The Journal of Chemical Physics

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The interaction between 3, 4, 9, 10-perylenetetracarboxylic dianhydride (PTCDA) and rare gas or para-hydrogen samples is studied by means of laser-induced fluorescence excitation spectroscopy. The comparison between spectra of PTCDA embedded in a neon matrix and spectra attached to large neon clusters shows that these large organic molecules reside on the surface of the clusters when doped by the pick-up technique. PTCDA molecules can adopt different conformations when attached to argon, neon, and para-hydrogen clusters which implies that the surface of such clusters has a well-defined structure without liquid or fluxional properties. Moreover, a precise analysis of the doping process of these clusters reveals that the mobility of large molecules on the cluster surface is quenched, preventing agglomeration and complex formation.

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“…Simulations of the absorption spectra were achieved using the diatomics-inmolecule (DIM) method. 15 The Hamiltonians for both ground and excited state surfaces are constructed according to the method outlined in the work of Visticot et al 36 This method follows the classical evolution of the system in the ground state, whereby the distribution of nuclear configurations of the atoms on the ground state potential energy surface is established. The energies of the total Hamiltonian in the excited and ground states are calculated for all these configurations.…”

Section: G(r)mentioning

confidence: 99%

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

et al. 2009

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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.

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Experiment versus molecular dynamics simulation: Spectroscopy of Ba–(Ar)n clusters

Cited by 71 publications

References 25 publications

A collaborative theoretical and experimental study of the structure and electronic excitation spectrum of the Bar and Bar2 complexes

A collaborative theoretical and experimental study of the structure and electronic excitation spectrum of the Bar and Bar2 complexes

Spectroscopy of 3, 4, 9, 10-perylenetetracarboxylic dianhydride (PTCDA) attached to rare gas samples: Clusters vs. bulk matrices. I. Absorption spectroscopy

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

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