Density functional theory study on the electron spectra of 1,4-benzoquinone vapour

被引：5

作者：

Chong, Delano P. ^{[1
]}

机构：

[1] Univ British Columbia, Dept Chem, Vancouver, BC V6T 1Z1, Canada

来源：

MOLECULAR PHYSICS | 2010年 / 108卷 / 19-20期

关键词：

ionizations; photoelectron spectra; excitations; UV visible absorption; electron spectra; core-electron binding energies; 1; 4-benzoquinone; p-benzoquinone; SLATER-TYPE ORBITALS; PARA-BENZOQUINONE; PHOTOELECTRON-SPECTROSCOPY; STATISTICAL AVERAGE; BINDING-ENERGIES; EXCITED-STATES; EXCITATION-ENERGIES; AB-INITIO; APPROXIMATION; HYDROQUINONE;

D O I：

10.1080/00268976.2010.501347

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 ionization and excitation spectra of valence and core electrons of 1,4-benzoquinone in the gas phase have been studied with density functional theory. The results are compared with available experimental data and previous calculations. New estimates and some new assignments are proposed for the ionization energies of both valence and core electrons and the calculated excitation energies agree well with experiment.

引用

页码：2459 / 2466

页数：8

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