Investigation of the highest occupied molecular orbital of propene by binary (e,2e) spectroscopy

被引：5

作者：

Ning, CG ^{[1
]}

Ren, XG ^{[1
]}

Deng, JK ^{[1
]}

Zhang, SF ^{[1
]}

Su, GL ^{[1
]}

Zhou, H ^{[1
]}

Li, B ^{[1
]}

Huang, F ^{[1
]}

Li, GQ ^{[1
]}

机构：

[1] Tsinghua Univ, Dept Phys, Bldg Sch Sci, Beijing 100084, Peoples R China

来源：

CHEMICAL PHYSICS LETTERS | 2005年 / 402卷 / 1-3期

基金：

中国国家自然科学基金; 高等学校博士学科点专项科研基金;

关键词：

D O I：

10.1016/j.cplett.2004.12.020

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：

We report here the first measurements of the momentum profile of highest occupied molecular orbital (HOMO) and the complete valence shell binding energy spectra of propene with impact energies of 600 and 1200 eV by a binary (e, 2e) spectrometer. The experimental momentum profile of the HOMO orbitals was compared with the theoretical momentum distributions calculated using Hartree-Fock and density functional theory methods with various basis sets. The discrepancy between experimental and theoretical data was explained using the distorted wave effects. (C) 2004 Elsevier B.V. All rights reserved.

引用

页码：175 / 179

页数：5

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