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Model stretching overtone eigenvalues for SF/sub 6/, WF/sub 6/, and UF/sub 6/

Journal Article · · J. Chem. Phys.; (United States)
OSTI ID:5910232
;
A four parameter potential model for the stretching modes of XY/sub 6/ octahedra is shown to give an excellent fit to the published experimental vibrational eigenvalues of SF/sub 6/, WF/sub 6/, and UF/sub 6/. A new technique for the automatic computation of symmetrized local mode basis functions is used to generate eigenvalues, converged to within 1 cm/sup -1/, for overtone and combination states up to v/sub tot/ = v/sub 1/+v/sub 2/+v/sub 3/ = 6 for WF/sub 6/ and UF/sub 6/. Similar convergence for SF/sub 6/ is possible only up to v/sub tot/ = 4 due to axial momentum transfer arising from the relatively low central mass, which renders a local mode basis less convenient for this molecule. The most striking result for both WF/sub 6/ and UF/sub 6/ is that the highest component of the n..nu../sub 3/ manifold for n< or =6 appears to lie within 1 cm/sup -1/ of n multiples of the ..nu../sub 3/ fundamental. The continuation of such a pattern up to dissociation would imply that no special anharmonic resonances are needed to account for the infrared multiphoton dissociation.
Research Organization:
Theoretical Chemistry Department, 1 South Parks Road, Oxford OX1 3TG, United Kingdom
OSTI ID:
5910232
Journal Information:
J. Chem. Phys.; (United States), Journal Name: J. Chem. Phys.; (United States) Vol. 79:2; ISSN JCPSA
Country of Publication:
United States
Language:
English

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Related Subjects

640302* -- Atomic
Molecular &amp; Chemical Physics-- Atomic &amp; Molecular Properties &amp; Theory
74 ATOMIC AND MOLECULAR PHYSICS
ACTINIDE COMPOUNDS
EIGENVALUES
ENERGY LEVELS
EXCITED STATES
FLUORIDES
FLUORINE COMPOUNDS
HALIDES
HALOGEN COMPOUNDS
INFRARED SPECTRA
OSCILLATION MODES
SPECTRA
SULFUR COMPOUNDS
SULFUR FLUORIDES
TRANSITION ELEMENT COMPOUNDS
TUNGSTEN COMPOUNDS
TUNGSTEN FLUORIDES
URANIUM COMPOUNDS
URANIUM FLUORIDES
URANIUM HEXAFLUORIDE
VIBRATIONAL STATES