Anharmonic vibrational spectra of acetylacetone

被引：17
|
作者：
Matanovic, I [1 ]
Doslic, N [1 ]
机构：
[1] Rudjer Boskovic Inst, Dept Chem Phys, Zagreb 10000, Croatia
来源：
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY | 2006年 / 106卷 / 06期
关键词：
density functional computation; harmonic approximation; anharmonic corrections; infrared spectrum; intramolecular proton transfer;
D O I：
10.1002/qua.20894
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 spectroscopic proprieties of two energetically close conformers of acetylacetone have been investigated using density functional methods. The calculated anharmonic frequencies are in very satisfactory agreement with experimental data. The low height of the conversion barrier explains why the signature of both conformers can be found in the vibrational spectrum. (c) 2005 Wiley Periodicals, Inc.
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收藏
页码：1367 / 1374
页数：8
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