Anharmonic vibrational analysis of uracil by ab initio Hartree-Fock and density functional theory calculations

被引：11

作者：

Rasheed, Tabish ^{[1
]}

Ahmad, Shabbir ^{[1
]}

Afzal, S. M. ^{[1
]}

Rahimullah, K. ^{[1
]}

机构：

[1] Aligarh Muslim Univ, Dept Phys, Aligarh 202002, Uttar Pradesh, India

来源：

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 2009年 / 895卷 / 1-3期

关键词：

HF; DFT; Uracil; Anharmonic; Vibrational assignment; SPECTRA; STATES; FIELD;

D O I：

10.1016/j.theochem.2008.10.013

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The molecular structure and vibrational spectra of uracil have been investigated by Hartree-Fock and density functional (B3LYP) methods with the 6-31 G(d,p) basis set. The optimized geometric bond lengths and bond angles obtained by computations show good agreement with experimental data. Comparison of the experimental spectra with anharmonic vibrational frequencies indicates that B3LYP results are more accurate than the HF approach for the molecule. (c) 2008 Elsevier B.V. All rights reserved.

引用

页码：18 / 20

页数：3

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