Article ID Journal Published Year Pages File Type
5415741 Journal of Molecular Spectroscopy 2007 15 Pages PDF
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.
Related Topics
Physical Sciences and Engineering Chemistry Physical and Theoretical Chemistry
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