https://doi.org/10.1007/PL00021610
Calculations of structures and vibrational spectra of homogeneous and mixed SF6 clusters with Ar
The Institute of Physical and Chemical Research (RIKEN),
Wako-shi, 351-01 Saitama, Japan
Received:
15
September
1998
Revised:
2
November
1998
Published online: 15 April 1999
A recently reported intermolecular potential for SF6,
featuring exchange, dispersion, and electrostatic terms, is used to
determine minimum energy structures of homogeneous SF6 clusters up to
the decamer. By adding appropriate interaction terms, also structures of
mixed (SF6)2-Arn clusters are calculated. A second order line
shift formalism, treating the anharmonic intramolecular force field and the
intermolecular potential as a perturbation, is employed to calculate the
corresponding IR-spectra in the region of the 
vibrational mode of
the monomer (at 947.968 cm-1). The leading interaction mechanism
responsible for the line shifts is confirmed to be the resonant
dipole-dipole coupling. The theoretical spectra fairly describe both
size-selected spectra for clusters up to the tetramer and recently measured
FT-IR spectra in a continuous supersonic Laval nozzle flow.
PACS: 36.40.Mr – Spectroscopy and geometrical structure of clusters
© EDP Sciences, Società Italiana di Fisica, Springer-Verlag, 1999
