We calculate the Compton scattering profile by relating it to Wannier functions. These are evaluated by using the formalism of Marzari and Vanderbilt. Application of the method to water in the gas phase and in the I-h phase of ice allows us to give a clear description of the quantum character of the hydrogen bond.
Compton anisotropy from Wannier functions in the case of ice I-h
SILVESTRELLI, PIER LUIGI;
2000
Abstract
We calculate the Compton scattering profile by relating it to Wannier functions. These are evaluated by using the formalism of Marzari and Vanderbilt. Application of the method to water in the gas phase and in the I-h phase of ice allows us to give a clear description of the quantum character of the hydrogen bond.File in questo prodotto:
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