ORIENTATIONAL L, D AND POLARIZATION DEFECTS AS COUPLED QUANTUM NONLINEAR EXCITATIONS IN HYDROGEN-BONDED SYSTEMS

Citation
Y. Gaididei et al., ORIENTATIONAL L, D AND POLARIZATION DEFECTS AS COUPLED QUANTUM NONLINEAR EXCITATIONS IN HYDROGEN-BONDED SYSTEMS, Journal of molecular structure, 322, 1994, pp. 157-164
Citations number
19
Categorie Soggetti
Chemistry Physical
ISSN journal
00222860
Volume
322
Year of publication
1994
Pages
157 - 164
Database
ISI
SICI code
0022-2860(1994)322:<157:OLDAPD>2.0.ZU;2-#
Abstract
We have studied the proton structure and energy of a D (or an L) defec t in a zig-zag hydrogen-bonded system. It is shown that the extra (or missing) proton lowers its energy by creating a polarisation defect to which it is coupled. We used a quantum description with intrasite and intersite tunneling, while taking into account the polarisation state of the neighboring bonds. In the case of a localised defect a compari son is made with classical double-well potential results.