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           vibronic spectra of benzene clusters revisited. II. The trimer

Iimori, Toshifumi; Aoki, Yasuhito; Ohshima, Yasuhiro

doi:10.1063/1.1494977

Cited by 39 publications

(28 citation statements)

References 53 publications

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“…The benzene trimer and tetramer were examined by mass-selective resonantly enhanced two-photon ionization (R2PI) and ultraviolet−ultraviolet hole burning spectroscopy. 7,8 The experimental data are consistent with a cyclic trimer structure with C 3 symmetry 7 and a distorted tetrahedral structure with S 4 symmetry. 8 For benzene clusters with n = 7−19, Easter and coworkers 9−13 studied these structures formed in free jet expansions by R2PI spectroscopy.…”

Section: Introductionsupporting

confidence: 75%

Structural Features of Small Benzene Clusters (C₆H₆)_n (n ≤ 30) As Investigated with the All-Atom OPLS Potential

Takeuchi

2012

J. Phys. Chem. A

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The structures of the simplest aromatic clusters, benzene clusters (C(6)H(6))(n), are not well elucidated. In the present study, benzene clusters (C(6)H(6))(n) (n ≤ 30) were investigated with the all-atom optimized parameters for liquid simulation (OPLS) potential. The global minima and low-lying minima of the benzene clusters were searched with the heuristic method combined with geometrical perturbations. The structural features and growth sequence of the clusters were examined by carrying out local structure analyses and structural similarity evaluation with rotational constants. Because of the anisotropic interaction between the benzene molecules, the local structures consisting of 13 molecules are considerably deviated from regular icosahedron, and the geometries of some of the clusters are inconsistent with the shapes constructed by the interior molecules. The distribution of the angle between the lines normal to two neighboring benzene rings is anisotropic in the clusters, whereas that in the liquid benzene is nearly isotropic. The geometries and energies of the low-lying configurations and the saddle points between them suggest that most of the configurations previously detected in supersonic expansions take different orientations for one to four neighboring molecules.

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Section: Introductionsupporting

confidence: 75%

Structural Features of Small Benzene Clusters (C₆H₆)_n (n ≤ 30) As Investigated with the All-Atom OPLS Potential

Takeuchi

2012

J. Phys. Chem. A

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“…2(a) shows the 1 + 1 resonance enhanced 2 photon ionization spectra of Bz 2 . [67][68][69] Similarly, hot band transitions of the dimer do not appear in this region. Though the spectrum obtained using the picosecond laser is broadened due to the spectral resolution of the picosecond pulse (B15 cm À1 , 0.0019 eV), it corresponds well to the nanosecond spectrum, and no extra band appears.…”

Section: -1 Resonance Enhanced 2 Photon Ionization Spectramentioning

confidence: 93%

Real time observation of the excimer formation dynamics of a gas phase benzene dimer by picosecond pump–probe spectroscopy

Miyazaki

Fujii

2015

Phys. Chem. Chem. Phys.

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We observed the real-time excimer (EXC) formation dynamics of a gas phase benzene dimer (Bz2) cluster after photo-excitation to the S1 state by applying an ionization detected picosecond transient absorption method for probing the visible EXC absorption for the first time. The time evolution of the EXC absorption from the S1 0(0) level shows a rise that is well fitted by a single exponential function with a time constant of 18 ± 2 ps. The structure of the Bz dimer has a T-shaped structure in the ground electronic state, and that in the EXC state is a parallel sandwich (SW) structure. Thus, the observed rise time corresponds to the structural change from the T to the SW structures, which directly shows the EXC formation. On the other hand, the EXC formation after excitation of the S1 6(1) vibrational level of the stem site showed a faster rise of the time constant of 10 ± 2 ps. Supposing equilibrium between the EXC and the local excited states, it followed that the intramolecular vibrational energy redistribution rate of the 6(1) level is largely enhanced and becomes faster than the EXC formation reaction.

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“…Larger benzene clusters have been studied experimentally by employing resonance‐enhanced two‐photon ionization (R2PI) spectroscopy. It became apparent from these data that the structures of the benzene trimer and tetramer are compatible with a C 3 and S 4 symmetry, respectively. In addition, Easter et al have employed R2PI spectroscopy to study benzene clusters with up to 19 molecules.…”

Section: Introductionmentioning

confidence: 99%

Low‐energy structures of benzene clusters with a novel accurate potential surface

2015

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The benzene-benzene (Bz-Bz) interaction is present in several chemical systems and it is known to be crucial in understanding the specificity of important biological phenomena. In this work, we propose a novel Bz-Bz analytical potential energy surface which is fine-tuned on accurate ab initio calculations in order to improve its reliability. Once the Bz-Bz interaction is modeled, an analytical function for the energy of the Bzn clusters may be obtained by summing up over all pair potentials. We apply an evolutionary algorithm (EA) to discover the lowest-energy structures of Bzn clusters (for n=2-25), and the results are compared with previous global optimization studies where different potential functions were employed. Besides the global minimum, the EA also gives the structures of other low-lying isomers ranked by the corresponding energy. Additional ab initio calculations are carried out for the low-lying isomers of Bz3 and Bz4 clusters, and the global minimum is confirmed as the most stable structure for both sizes. Finally, a detailed analysis of the low-energy isomers of the n = 13 and 19 magic-number clusters is performed. The two lowest-energy Bz13 isomers show S6 and C3 symmetry, respectively, which is compatible with the experimental results available in the literature. The Bz19 structures reported here are all non-symmetric, showing two central Bz molecules surrounded by 12 nearest-neighbor monomers in the case of the five lowest-energy structures.

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S 1 –S vibronic spectra of benzene clusters revisited. II. The trimer

Cited by 39 publications

References 53 publications

Structural Features of Small Benzene Clusters (C₆H₆)_n (n ≤ 30) As Investigated with the All-Atom OPLS Potential

Structural Features of Small Benzene Clusters (C₆H₆)_n (n ≤ 30) As Investigated with the All-Atom OPLS Potential

Real time observation of the excimer formation dynamics of a gas phase benzene dimer by picosecond pump–probe spectroscopy

Low‐energy structures of benzene clusters with a novel accurate potential surface

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S 1 –S vibronic spectra of benzene clusters revisited. II. The trimer

Cited by 39 publications

References 53 publications

Structural Features of Small Benzene Clusters (C6H6)n (n ≤ 30) As Investigated with the All-Atom OPLS Potential

Structural Features of Small Benzene Clusters (C6H6)n (n ≤ 30) As Investigated with the All-Atom OPLS Potential

Real time observation of the excimer formation dynamics of a gas phase benzene dimer by picosecond pump–probe spectroscopy

Low‐energy structures of benzene clusters with a novel accurate potential surface

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Product

Resources

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Structural Features of Small Benzene Clusters (C₆H₆)_n (n ≤ 30) As Investigated with the All-Atom OPLS Potential

Structural Features of Small Benzene Clusters (C₆H₆)_n (n ≤ 30) As Investigated with the All-Atom OPLS Potential