UV/HREELS measurements of the excited states of adsorbed CO: benchmarks for ab initio calculations

被引：7

作者：

Ford, LP ^{[1
]}

Blowers, P ^{[1
]}

Chen, NC ^{[1
]}

Lee, IC ^{[1
]}

Masel, RI ^{[1
]}

机构：

[1] Univ Illinois, Dept Chem Engn, Urbana, IL 61801 USA

来源：

SURFACE SCIENCE | 1999年 / 419卷 / 2-3期

基金：

美国国家科学基金会;

关键词：

ab initio quantum chemical calculations; carbon monoxide; electron energy loss spectroscopy; platinum; UV/HREELS; UV-spectroscopy;

D O I：

10.1016/S0039-6028(98)00773-0

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：

Recently there has been some controversy about CO adsorption on platinum, with some researchers supporting the Blyholder model and others saying that corrections are needed. We have used UV/HREELS to examine the electronic structure of adsorbed CO to distinguish between the various models. We have found that the 5 sigma to 2 pi' triplet peak shifts from 6.2 to 5.6 eV upon adsorption while the 5 sigma to 2 pi* singlet peak shifts from 8.3 to 8.2 eV. Both peaks also broaden, as expected from the Blyholder model. A comparison of these results to previous calculations shows that only Huckel calculations predict a shift that is within 0.5 eV of the experimental shift. Most of the previous calculations predict shifts that are in the wrong direction. (C) 1999 Elsevier Science B.V. All rights reserved.

引用

页码：144 / 149

页数：6

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