Static exchange and quantum defect analysis of X-ray absorption spectra of carbonyl compounds

被引：33

作者：

Yang, L

Agren, H

Carravetta, V

Pettersson, LGM

机构：

[1] CNR, IST CHIM QUANTIST & ENERGET MOL, I-56100 PISA, ITALY

[2] UNIV STOCKHOLM, FYSIKUM, S-11385 STOCKHOLM, SWEDEN

来源：

PHYSICA SCRIPTA | 1996年 / 54卷 / 06期

关键词：

D O I：

10.1088/0031-8949/54/6/011

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

We have performed quantum chemical calculations of carbon and oxygen X-ray absorption spectra for a series of carbonyl containing molecules. Systematic variations in energy positions and intensities of the spectra have been investigated. Based on the good reproduction of experimental spectra, quantum defect and population analyses were utilized for detailed assignments. In some cases new assignments are proposed.

引用

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页码：614 / 624

页数：11

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