Anharmonic analysis of the vibrational states of pyrimidine by the density functional method

被引：12

作者：

Berezin, KV ^{[1
]}

Nechaev, VV ^{[1
]}

Él'kin, PM ^{[1
]}

机构：

[1] Saratov NG Chernyshevskii State Univ, Saratov 410026, Russia

来源：

OPTICS AND SPECTROSCOPY | 2004年 / 97卷 / 02期

关键词：

D O I：

10.1134/1.1790638

中图分类号：

O43 [光学];

学科分类号：

070207 ; 0803 ;

摘要：

The quartic force field of pyrimidine is calculated in the approximation of the hybrid density functional B3LYP/6-31G(d). On the basis of this force field, the IR spectrum of pyrimidine in the range 250-3800 cm(-1) is interpreted. The Darling-Dennison and Fermi resonances are taken into account and their spectral manifestations are analyzed. A combined method for the anharmonic analysis of the vibrational states of polyatomic molecules that employs the theoretical anharmonicity constants and experimental frequencies is proposed. The method ensures a higher prediction accuracy. (C) 2004 MAIK "Nauka/Interperiodica".

引用

页码：210 / 220

页数：11

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