Vibrational dynamics of pyrrole via frequency-domain spectroscopy

Portnov, Alexander; Epshtein, Michael; Rosenwaks, Salman; Bar, Ilana

doi:doi:10.1063/1.3673614

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Influence of the cluster dimensionality on the binding behavior of CO and O₂ on Au₁₃

We present an ab initio density functional theory study of the binding behavior of CO and O2 molecules to two- and three-dimensional isomers of Au13 in order to investigate the potential catalytic activity of this cluster towards low-temperature CO oxidation. First, we scanned the potential energy surface of Au13 and studied the effect of spin-orbit coupling on the relative stabilities of the 21 isomers we identified. While spin-orbit coupling increases the stability of the three-dimensional mor...

Adsorption of small molecules on silver clusters

We report investigations of adsorption of N2 and O2 molecules on silver cluster cations. We have first revisited structures of small silver clusters based on first-principles calculations within the framework of density functional theory with hybrid functional. The 2D to 3D transition for the neutral clusters occurs from n = 6 to 7 and for cations, in agreement with experiments, from n = 4 to 5. With the refined structures, adsorption energies of N2 and O2 molecules have been calculated. We have...

The N–H stretch overtones of pyrrole, a key constituent of biologic building blocks, were studied by room temperature photoacoustic and jet-cooled action spectroscopies to unravel their intramolecular dynamics. Contrary to “isolated” states excited with two and three N–H stretch quanta, the one with four quanta shows strong accidental resonances with two other states involving three quanta of N–H stretch and one quantum of C–H stretch. The inhomogeneously reduced features in the action spectra provide the means for getting insight into the intramolecular interactions and the factors controlling energy flow within pyrrole. The time dependence of the survival probability of the 4ν₁ N–H stretch, deduced from the vibrational Hamiltonian, shows an initial decay in ∼0.3 ps with ensuing quantum beats from the N–H – C–H resonance and their decay with a time constant of about 5 ps as a result of weaker coupling to bath states.

Article Outline

INTRODUCTION
EXPERIMENT
RESULTS AND DISCUSSION
1. Vibrational spectroscopy of the N–H stretch overtone regions
2. Intramolecular dynamics
CONCLUSIONS

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KEYWORDS and PACS

Keywords

intramolecular mechanics, organic compounds, photoacoustic spectra, quantum beat spectra, vibrational states

PACS

33.15.Hp

Barrier heights (internal rotation, inversion, rotational isomerism, conformational dynamics)
33.15.Mt

Rotation, vibration, and vibration-rotation constants

ARTICLE DATA

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http://dx.doi.org/10.1063/1.3673614

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0021-9606 (print)

1089-7690 (online)

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$abstract.society.value is a Member of CrossRef

American Institute of Physics

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