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A novel approach to coupled proton–phonon macroscopic system in H‐bonded solids with strong low‐barrier hydrogen bonds on the examples of KH 2 PO 4 and KD 2 PO 4
Author(s) -
Dolin S. P.,
Levin A. A.,
Mikhailova T. Yu.
Publication year - 2012
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.24170
Subject(s) - chemistry , hamiltonian (control theory) , ising model , tetrahedron , hydrogen bond , phonon , covalent bond , hydrogen , proton , coupling constant , vibronic coupling , molecule , atomic physics , computational chemistry , molecular physics , crystallography , condensed matter physics , physics , quantum mechanics , mathematical optimization , mathematics , organic chemistry
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 PO 4 tetrahedra for 3d KH 2 PO 4 ‐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 T c value. © 2012 Wiley Periodicals, Inc.