Vibrational Zero-Point Energies of Iodo Compounds
In this study, the contribution of the bond C–I has been derived and incorporated in empirical formula to calculate zero-point energies (ZPE) of Iodo compounds. The calculated ZPE for 38 molecules containing this bond correlate well with experimental values. The comparison of these results wit...
| Main Author: | |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
University of Baghdad
2017-05-01
|
| Series: | Ibn Al-Haitham Journal for Pure and Applied Sciences |
| Subjects: | |
| Online Access: | https://jih.uobaghdad.edu.iq/index.php/j/article/view/774 |
| Summary: | In this study, the contribution of the bond C–I has been derived and incorporated in empirical formula to calculate zero-point energies (ZPE) of Iodo compounds. The calculated ZPE for 38 molecules containing this bond correlate well with experimental values. The comparison of these results with semiempirical (AM1) ZPE appears very satisfactory
|
|---|---|
| ISSN: | 1609-4042 2521-3407 |