Raman spectroscopy and crystal-field split rotational states of photoproducts CO and H2 after dissociation of formaldehyde in solid argon
Lindgren, J., Olbert-Majkut, A., Pettersson, M., & Kiljunen, T. (2012). Raman spectroscopy and crystal-field split rotational states of photoproducts CO and H2 after dissociation of formaldehyde in solid argon. The Journal of Chemical Physics, 137(16), 164310-11. https://doi.org/10.1063/1.4762866
Julkaistu sarjassa
The Journal of Chemical PhysicsPäivämäärä
2012Tekijänoikeudet
© 2012 American Institute of Physics. Published in this repository with the kind permission of the publisher.
Raman signal is monitored after 248 nm photodissociation of formaldehyde in solid Ar at temperatures
of 9–30 K. Rotational transitions J = 2 ← 0 for para-H2 fragments and J = 3 ← 1 for ortho-H2
are observed as sharp peaks at 347.2 cm−1 and 578.3 cm−1, respectively, which both are accompanied
by a broader shoulder band that shows a split structure. The rovibrational spectrum of CO fragments
has transitions at 2136.5 cm−1, 2138.3 cm−1, 2139.9 cm−1, and 2149 cm−1. To explain the observations,
we performed adiabatic rotational potential calculations to simulate the Raman spectrum. The
simulations indicate that the splitting of rotational transitions is a site effect, where H2 molecules can
reside in a substitution site, in addition to an interstitial site. In the former site, rotational motion is
unperturbed by the electrostatic field of the host atoms, while the latter site splits the excited rotational
manifolds, J = 2 and 3, into doublet and triplet structures, respectively. For CO, the spectrum
can be ascribed to monomeric species in single- and double-substitution sites, to a dimeric species
(CO)2, and to a CO–H2O complex. The simulations show that a nearest-neighbor molecular complex
CO–H2 is not responsible for any of the observed spectral fingerprints. The cause of the exit of the
molecular hydrogen from the initial cage can be traced to high translational energy of the fragment
after the photodissociation. After the matrix has reached a thermal equilibrium, a diffusion driven
formation of the complex is possibly hindered by the high rotational zero-point energy developed
upon complexation.
...
Julkaisija
AIPISSN Hae Julkaisufoorumista
0021-9606Asiasanat
Alkuperäislähde
http://dx.doi.org/10.1063/1.4762866Julkaisu tutkimustietojärjestelmässä
https://converis.jyu.fi/converis/portal/detail/Publication/22076176
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