Application of the VSCF theory to coupled vibrations in hydrogen-bonded systems

• Autorzy: Piskorz P.J. , Wójcik M.J.
• Języki publikacji: EN

Abstrakty

EN

The Vibrational Self-Consistent Field (VSCF) method is used to solve the problem of vibrational couplings in hydrogen-bonded systems. This method leads to a system of coupled equation which can be solved and allow to calculate infrared vibrational v-X-H and v-X-D bands. The VSCF method is used to calculate spectra of hygrogen-bonded uracil and 1-methyluracil crystals and is compared with previously used overlap integral method in the adiabatic approximation. The advantages of the new method are discussed.

Słowa kluczowe

EN

hydrogen bond; vibration; simulation

• Wydawca: Polskie Towarzystwo Chemiczne
• Czasopismo: Polish Journal of Chemistry
• Rocznik: 1998
• Tom: Vol. 72, nr 2
• Strony: 387--395
• Opis fizyczny: Bibliogr. 9 poz., wykr.

Twórcy

autor

Piskorz P.J.

autor

Wójcik M.J.

• Faculty of Chemistry Jagiellonian University 30-060 Kraków Ingardena 3 Poland