SCF Calculation for proton‐phonon coupling in a linear model of ice

John R. Sabin, Sighart Fischer, G. L. Hofacker

Research output: Contribution to journalArticlepeer-review

3 Scopus citations

Abstract

The effective protonic potential for the ionic defect H3O+ 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.

Original languageEnglish
Pages (from-to)257-263
Number of pages7
JournalInternational Journal of Quantum Chemistry
Volume3
Issue numberS3A
DOIs
StatePublished - 1969
Externally publishedYes

Fingerprint

Dive into the research topics of 'SCF Calculation for proton‐phonon coupling in a linear model of ice'. Together they form a unique fingerprint.

Cite this