A novel approach to coupled proton–phonon macroscopic system in H-bonded solids with strong low-barrier hydrogen bonds on the examples of KH2PO4 and KD2PO4
Article first published online: 24 MAY 2012
Copyright © 2012 Wiley Periodicals, Inc.
International Journal of Quantum Chemistry
Special Issue: In Honor of Professor Ilya Kaplan
Volume 112, Issue 17, pages 2976–2979, 5 September 2012
How to Cite
Dolin, S. P., Levin, A. A. and Mikhailova, T. Yu. (2012), A novel approach to coupled proton–phonon macroscopic system in H-bonded solids with strong low-barrier hydrogen bonds on the examples of KH2PO4 and KD2PO4. Int. J. Quantum Chem., 112: 2976–2979. doi: 10.1002/qua.24170
- Issue published online: 25 JUL 2012
- Article first published online: 24 MAY 2012
- Manuscript Accepted: 23 APR 2012
- Manuscript Revised: 19 APR 2012
- Manuscript Received: 11 MAR 2012
- RFBR. Grant Number: 11-03-00349.
- strong hydrogen bonds;
- H-bonded solids;
- quantum–chemical modeling
To describe the proton–phonon coupling (PPC) in the materials at hand, the novel pseudospin Ising-type Hamiltonian is proposed. It is derived by the vibronic theory of heteroligand molecular systems treating the oxygen atoms O(−) and O(···) [linked with hydrogen atoms by covalent (OH) or by hydrogen (O···H) bond] as substituting ligands in PO4 tetrahedra for 3d KH2PO4-like species. Using the Hamiltonian obtained, we treat several vibrational modes participating in the structural phase transitions, the Ising parameters dependence on vibronic constants, and the PPC influence on the Tc value. © 2012 Wiley Periodicals, Inc.