Ultrasoft X-ray emission and the electronic structure of the acetaldehyde molecule

被引：0
|
作者：
Davydova, N. V. [1 ]
Yumatov, V. D. [1 ]
机构：
[1] Novosibirsk State Pedag Univ, Novosibirsk, Russia
来源：
RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY A | 2012年 / 86卷 / 07期
关键词：
X-ray emission; acetaldehyde; OK alpha and CK alpha spectra; quantum-chemical calculations; RHF/6-311++G**; SPECTRA;
D O I：
10.1134/S0036024412070059
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 electronic structure of the acetaldehyde molecule was studied by the ultrasoft X-ray emission method with the use of quantum-chemical calculations. The OK (alpha) and CK (alpha) spectra of the compound in the gas phase were obtained. Quantum-chemical calculations were performed at the RHF/6-311++G** level. The calculation results were used to construct theoretical X-ray spectra. The experimental spectra are interpreted.
引用
收藏
页码：1079 / 1083
页数：5
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