DOI: https://doi.org/10.30970/jps.02.463
ELECTRON STATES AND ADIABATIC POTENTIAL OF THE HYDROGEN BOND
|
Journal of Physical Studies 2(4), 463–475 (1998)
DOI: https://doi.org/10.30970/jps.02.463 ELECTRON STATES AND ADIABATIC POTENTIAL OF THE HYDROGEN BOND |
|
I. V. Stasyuk, Yu. V. Sizonenko, R. Ya. Stetsiv
Institute for Condensed Matter Physics of the National Academy of Sciences of
Ukraine
1 Svientsitskii Str., Lviv, UA–290011, Ukraine
The properties of the hydrogen bond are investigated on the basis of the simplest object with hydrogen bond, the ionic complex O–H–O. The electron energy spectrum of the O–H–O complex is obtained. The formation of the two–minima adiabatic proton potential as a function of the hydrogen bond length $R_{\rm OO}$, $R_{\rm OH}$ distance, electron number $N$ in complex is investigated. The electron density maps and the distribution of the electron charge along the complex axis are obtained. We have also studied the change of the electron charge density and the occupancy of the atomic orbitals of the initial basis connected with proton shift along the hydrogen bond.