| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5384789 | Chemical Physics Letters | 2011 | 5 Pages |
Abstract
⺠Car-Parrinello molecular dynamics was used to calculate geometry, power and infrared spectra of crystalline imidazole. ⺠The results were compared with the results of ab initio MP2/6-311++Gââ calculations for the imidazole dimer. ⺠The reconstruction of the νN-H bandshape obtained by CPMD method was compared with the results of quantum mechanical model of vibrational couplings in hydrogen-bonded dimer and with the experimental data.
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Authors
Jacek Kwiendacz, Marek Boczar, Marek J. Wójcik,