Dimer formation of perylene: An ultracold spectroscopic and computational study

Birer, Özgür; Yurtsever, E.

doi:10.1016/j.molstruc.2015.05.006

Cited by 14 publications

(17 citation statements)

References 33 publications

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“…Experimentally, the most stable structures of clusters of large PAH were often reported to present stack patterns, sometime suggesting parallel displaced features, the presence of a molecule on a stack side [21,[37][38][39]. This is in line with theoretical calculations which investigated dimers at the ab inito level [30,[39][40][41][42][43][44][45][46][47][48] and larger clusters using force field or coarse grained models [9,19,30,[47][48][49][50][51] often combined with global exploration schemes. In order to characterize the stability of PAH clusters, their evolution after absorption of UV photons, collision with a low or high energetic particles or within a high pressure environment [52][53][54][55][56][57][58][59][60], were studied.…”

Section: Introductionsupporting

confidence: 58%

Thermal evaporation of pyrene clusters

Zamith

L'Hermite

et al. 2019

The Journal of Chemical Physics

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This work presents a study of the thermal evaporation and stability of pyrene (C 16 H 10)n clusters. Thermal evaporation rates of positively charged mass-selected clusters are measured for sizes in the range n=3-40 pyrene units. The experimental setup consists of a gas aggregation source, a thermalization chamber and a time of flight mass spectrometer. A microcanonical Phase Space Theory (PST) simulation is used to determine the dissociation energies of pyrene clusters by fitting the experimental breakdown curves. Calculations using the Density Functional based Tight Binding combined with Configuration Interaction (CI-DFTB) model and a hierarchical optimization scheme are also performed in the range n=2-7 to determine the harmonic frequencies and a theoretical estimation of the dissociation energies. The frequencies are used in the calculations of the density of states needed in the PST simulations, assuming an extrapolation scheme for clusters larger than 7 units. Using the PST model with a minimal set of adjustable parameters, we obtain good fits of the experimental breakdown curves over the full studied size range. The approximations inherent to the PST simulation and the influence of the used parameters are carefully estimated. The derived dissociation energies show significant variations over the studied size range. Compared to neutral clusters, significantly higher values of the dissociation energies are obtained for the smaller sizes and attributed to charge resonance in line with CI-DFTB calculations.

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Section: Introductionsupporting

confidence: 58%

Thermal evaporation of pyrene clusters

Zamith

L'Hermite

et al. 2019

The Journal of Chemical Physics

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“…15 An alternative experimental method is to form molecular dimers or larger oligomers inside helium nanodroplets. 16,17 This technique makes it possible to create aggregates of much larger molecules, for instance of fullerenes 18 and polycyclic aromatic hydrocarbons, [19][20][21] than what is typically possible in molecular beams from standard supersonic expansions. Furthermore, the variety of heterogenous aggregates goes beyond the normal reach of the gas phase.…”

Section: Introductionmentioning

confidence: 99%

Structure determination of the tetracene dimer in helium nanodroplets using femtosecond strong-field ionization

Schouder

Chatterley

Calvo

et al. 2019

Structural Dynamics

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Dimers of tetracene molecules are formed inside helium nanodroplets and identified through covariance analysis of the emission directions of kinetic tetracene cations stemming from femtosecond laser-induced Coulomb explosion. Next, the dimers are aligned in either one or three dimensions under field-free conditions by a nonresonant, moderately intense laser pulse. The experimental angular covariance maps of the tetracene ions are compared to calculated covariance maps for seven different dimer conformations and found to be consistent with four of these. Additional measurements of the alignment-dependent strong-field ionization yield of the dimer narrow the possible conformations down to either a slipped-parallel or parallel-slightly rotated structure. According to our quantum chemistry calculations, these are the two most stable gas-phase conformations of the dimer and one of them is favorable for singlet fission.

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“…The investigation of PAH clusters has been performed from both the experimental and theoretical sides. From the experimental side, many studies focused on the investigation of structural properties of these clusters at the most stable geometrical configurations [5,7,[16][17][18][19]. Their energetic properties such as ionisation potentials have been recorded [20] as well as their spectral properties [21][22][23][24].…”

Section: Introductionmentioning

confidence: 99%

“…From the theoretical side, the size of the systems limits the use of ab initio wave function methods to the investigation of properties of the smallest clusters, namely dimers [18,[37][38][39], whereas larger clusters can be addressed either at the DFT level or with more semiempirical schemes [2,5,18,23,38,[40][41][42][43][44][45][46][47][48][49][50][51][52][53][54][55][56][57]. Many of these studies, focused on structural properties, evidence a stacking growth process in agreement with experimental results.…”

Section: Introductionmentioning

confidence: 99%

Dynamical simulation of collision-induced dissociation of pyrene dimer cation

2021

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We report a theoretical investigation of the collision induced dissociation of pyrene dimer cation, as recently investigated in the experimental work by Zamith et al. (J. Chem. Phys. 153, 054311 (2020)). Molecular dynamics simulations using potential energies and forces computed at the self-consistent charge density functional based tight binding level were conducted for different collision energies between 2.5 and 30 eV. It appears that most of the dissociation occurs on a short timescale (less than 3 ps). The dynamical simulations allow to visualise the dissociation processes. At low collision energies, the dissociation cross section increases with collision energies whereas it remains almost constant for collision energies greater than 10-15 eV. The analysis of the kinetic energy partition is used to get insights into the collision/dissociation processes at the atomic scale. The simulated time of flight mass spectra of parent and dissociation products are obtained from the combination of molecular dynamics simulations and phase space theory to address the short and long timescales dissociation, respectively. The agreement between the simulated and measured mass spectra suggests that the main processes are captured by this approach.

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Dimer formation of perylene: An ultracold spectroscopic and computational study

Cited by 14 publications

References 33 publications

Thermal evaporation of pyrene clusters

Thermal evaporation of pyrene clusters

Structure determination of the tetracene dimer in helium nanodroplets using femtosecond strong-field ionization

Dynamical simulation of collision-induced dissociation of pyrene dimer cation

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