SCF Calculation for proton-phonon coupling in a linear model of ice
โ Scribed by John R. Sabin; Sighart Fischer; G. L. Hofacker
- Publisher
- John Wiley and Sons
- Year
- 2009
- Tongue
- English
- Weight
- 273 KB
- Volume
- 3
- Category
- Article
- ISSN
- 0020-7608
No coin nor oath required. For personal study only.
๐ SIMILAR VOLUMES
The energy and dipole-moment surfaces of the proton motion in the hydrogen-bonded formic-acid -water-formats systern are calculated using an ab initio treatment. Such a system shows a very Ia+ proton pokuizability. The charge motion proceeds step-by-step. ## Consequences regarding the charge con
The deuterium quadrupole coupling constant and asymmetry parameter in heavy water were determined using ab initio SCF calculations. Snapshots from a molecular dynamics simulation were used to give liquid water cluster configurations and the influence of simulation parameters on the quadrupole coupli