Инд. авторы:	Goryainov S.V.
Заглавие:	A model of phase transitions in double-well Morse potential: Application to hydrogen bond
Библ. ссылка:	Goryainov S.V. A model of phase transitions in double-well Morse potential: Application to hydrogen bond // Physica B: Condensed Matter. - 2012. - Vol.407. - Iss. 21. - P.4233-4237. - ISSN 0921-4526.
Внешние системы:	DOI: 10.1016/j.physb.2012.06.045; SCOPUS: 2-s2.0-84865680680;
Реферат:	eng: A model of phase transitions in double-well Morse potential is developed. Application of this model to the hydrogen bond is based on ab initio electron density calculations, which proved that the predominant contribution to the hydrogen bond energy originates from the interaction of proton with the electron shells of hydrogen-bonded atoms. This model uses a double-well Morse potential for proton. Analytical expressions for the hydrogen bond energy and the frequency of O-H stretching vibrations were obtained. Experimental data on the dependence of O-H vibration frequency on the bond length were successfully fitted with model-predicted dependences in classical and quantum mechanics approaches. Unlike empirical exponential function often used previously for dependence of O-H vibration frequency on the hydrogen bond length (Libowitzky, Mon. Chem., 1999, vol.130, 1047), the dependence reported here is theoretically substantiated. © 2012 Elsevier B.V.
Ключевые слова:	Hydrogen bonds; Stretching; Quantum theory; Protons; Phase transitions; Morse potential; Calculations; Vibration frequency; Stretching vibrations; Hydrogen bond energy; Experimental data; Electron shells; Analytical expressions; Ab initio; Phase transition; Hydrogen bond;
Издано:	2012
Физ. характеристика:	с.4233-4237