Outer-valence Green's function study of cycloalkane and cycloalkyl-alkane compounds

被引：7
作者：
Deleuze, MS
Delhalle, J
机构：
[1] Limburgs Univ Ctr, Dept SBG, B-3590 Diepenbeek, Belgium
[2] Fac Univ Notre Dame Paix, Lab Interdisciplinaire Spect Elect, B-5000 Namur, Belgium
来源：
JOURNAL OF PHYSICAL CHEMISTRY A | 2001年 / 105卷 / 27期
关键词：
D O I：
10.1021/jp004406+
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：
In this contribution, we report a quantitative analysis of gas-phase ultraviolet photoelectron spectra (HeI) of model compounds such as cyclopentane, cyclohexane, and cycloallcyl-1-alkane derivatives, by means of outer-valence Green's function (OVGF) calculations. These spectra and their OVGF theoretical simulations are also compared with UPS measurements on alpha -cycloalkyl-omega -alkanethiol monolayers adsorbed on gold. This theoretical study analyses the dependence of valence ionization spectra of saturated hydrocarbons on structural characteristics (configuration, conformation, and torsional flexibility).
引用
收藏
页码：6695 / 6702
页数：8
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