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

页码：1079 / 1083

页数：5

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