Trapping effects on the vibration-inversion-rotation motions of an ammonia molecule encapsulated in C$_{60}$ fullerene molecule

Azzedine Lakhlifi 1 Pierre-Richard Dahoo 2
2 IMPEC - LATMOS
LATMOS - Laboratoire Atmosphères, Milieux, Observations Spatiales
Abstract : The infrared bar-spectrum of a single ammonia molecule encapsulated in nano-cage C$_{60}$ fullerene molecule is modelled using the site inclusion model successfully applied to analyze spectra of CO$_2$ isotopologues isolated in rare gas matrix. Calculations show that NH$_3$ can rotate freely on a sphere of radius 0.184 Å around the site centre of the nano-cage and spin freely about its C$_3$ symmetry axis. In the static field inside the cage degenerate $\nu_3$ and $\nu_4$ vibrational modes are blue shifted and split. When dynamic coupling with translational motion is considered, the spectral signature of the $\nu_2$ mode is modified with a higher hindering barrier (2451 cm$^{-1}$), an effective reduced mass (6.569 g.mol$^{-1}$) and a longer tunneling time (55594 ps) for the fundamental level compared to gas-phase values (2047 cm$^{-1}$), (2.563 g.mol$^{-1}$) and (20.85 ps). As a result this mode is red shifted. Moreover, simulation shows that the changes in the bar-spectrum of the latter mode can be used to probe the temperature of the surrounding media in which fullerene is observed.
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https://hal.archives-ouvertes.fr/hal-00581161
Contributor : Azzedine Lakhlifi <>
Submitted on : Wednesday, March 30, 2011 - 12:31:14 PM
Last modification on : Tuesday, May 14, 2019 - 11:06:54 AM

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Azzedine Lakhlifi, Pierre-Richard Dahoo. Trapping effects on the vibration-inversion-rotation motions of an ammonia molecule encapsulated in C$_{60}$ fullerene molecule. 2011. ⟨hal-00581161⟩

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