| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5384541 | Chemical Physics Letters | 2011 | 6 Pages |
Abstract
âºThe Letter reports high quality six-dimensional first-principle calculations of the IR spectrum of the Fâ(H2O) complex. ⺠For the first time, a detailed analysis of the extend of mode-coupling has been carried out. ⺠The Letter reports the most accurate vibrational structure calculations available for this hydrogen-bonded system. ⺠A detailed analysis of the calculated spectral features is reported. ⺠A substantial improvement of the agreement with the experimental data has been achieved. ⺠The results of this study will be very useful in guiding new experimental efforts.
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Daniele Toffoli, Manuel Sparta, Ove Christiansen,