| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 1407625 | Journal of Molecular Structure | 2006 | 4 Pages |
Abstract
The quadratic stretching force constants and the harmonic stretching vibrations of linear C13 have been studied by the coupled cluster variant CCSD(T) in conjunction with large basis sets. A large absolute IR intensity of 22,218 km molâ1 is calculated for the ν9 band. In comparison with a high-resolution spectroscopic study [T.F. Giesen, A. van Orden, H.J. Hwang, R.S. Fellers, R.A. Provencal, R.J. Saykally, Science 265 (1994) 756], the corresponding wavenumber experiences an unusually large anharmonicity contribution of 7%.
Related Topics
Physical Sciences and Engineering
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Authors
Peter Botschwina,