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SCF Calculation for proton‐phonon coupling in a linear model of ice
Author(s) -
Sabin John R.,
Fischer Sighart,
Hofacker G. L.
Publication year - 2009
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560030729
Subject(s) - phonon , proton , ionic bonding , lattice (music) , coupling (piping) , perturbation theory (quantum mechanics) , physics , perturbation (astronomy) , molecular physics , chemistry , condensed matter physics , atomic physics , quantum mechanics , materials science , ion , acoustics , metallurgy
The effective protonic potential for the ionic defect H 3 O+ has been calculated in an ice‐like system as a function of the displacement of neighboring lattice sites. The symmetry and shift of the double minimum potential are related to the proton—phonon coupling. The coupling is found to be strong. This indicates that low order perturbation theory can not be applied to the study of protonic motion in hydrogen bonded systems.