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

被引：0

作者：

Piskorz, PJ ^{[1
]}

Wojcik, MJ ^{[1
]}

机构：

[1] Jagiellonian Univ, Fac Chem, PL-30060 Krakow, Poland

来源：

POLISH JOURNAL OF CHEMISTRY | 1998年 / 72卷 / 02期

关键词：

hydrogen bond; vibration; simulation;

D O I：

暂无

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

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 equations which can be solved and allow to calculate infrared vibrational nu(X-H) and nu(X-D) bands. The VSCF method is used to calculate spectra of hydrogen-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.

引用

页码：387 / 395

页数：9

共 9 条

[1] THE SELF-CONSISTENT-FIELD APPROACH TO POLYATOMIC VIBRATIONS [J].