Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
5415741 | Journal of Molecular Spectroscopy | 2007 | 15 Pages |
Abstract
The rotational constants, ground state quartic centrifugal distortion constants, anharmonic frequencies, and vibration-rotational constants (α-constants) predicted by quantum chemical calculations using a cc-pVTZ and TZ2P basis with B3LYP methodology, are compared with the present experimental data, where there is generally good agreement. A complete set of anharmonic frequencies and α-constants for all fundamental levels of the molecule is given.
Keywords
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Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
F. Hegelund, R. Wugt Larsen, R.A. Aitken, K.M. Aitken, M.H. Palmer,