High resolution NEXAFS spectroscopy study of gas-phase phenylacetylene: experiment and theory

被引：30

作者：

Carravetta, V

Polzonetti, G

Iucci, G

Russo, MV

Paolucci, G

Barnaba, M

机构：

[1] CNR, Ist Chim Quantist & Energet Mol, I-56100 Pisa, Italy

[2] Univ Roma Tre, Dept Phys E Amaldi, I-00146 Roma, Italy

[3] Univ La Sapienza, Dept Chem, I-00185 Rome, Italy

[4] Sincrotrone Trieste, I-34012 Trieste, Italy

来源：

CHEMICAL PHYSICS LETTERS | 1998年 / 288卷 / 01期

关键词：

D O I：

10.1016/S0009-2614(98)00143-2

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：

Gas phase near-edge X-ray absorption fine structure spectra of phenylacetylene (PA, C6H5-C=CH) have been recorded at the carbon K-edge. The experimental data have been interpreted with the help of ab initio calculations: both the ionisation potentials for the Cls electrons and the theoretical C K-edge absorption spectra have been calculated for all the six inequivalent carbon atoms of PA. A good agreement is observed between experimental and theoretical data, allowing a detailed attribution of the various features in the measured spectrum. (C) 1998 Elsevier Science B.V. All rights reserved.

引用

页码：37 / 46

页数：10

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