| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5383928 | Chemical Physics Letters | 2011 | 6 Pages |
Abstract
⺠VSCF calculations closely reproduce IR and Raman experiments for butane. ⺠B3LYP is superior to MP2 for butane by the test of spectroscopy. ⺠Anharmonic effects in the CH band spectra are very large. ⺠Vibrational degeneracy effects in butane are washed out by broadening.
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Authors
Liat Pele, JiÅÃ Å ebek, Eric O. Potma, R. Benny Gerber,