Anharmonic resonances in the C-H stretch region of ethoxy adsorbed on W(110): vibrational spectroscopy and calculations

被引：3

作者：

Andersson, MP ^{[1
]}

Asmundsson, R ^{[1
]}

Uvdal, P ^{[1
]}

机构：

[1] Lund Univ, Dept Chem, S-22100 Lund, Sweden

来源：

SURFACE SCIENCE | 2003年 / 532卷

关键词：

density functional calculations; infrared absorption spectroscopy; vibrations of adsorbed molecules; quantum effects; alcohols; copper; low index single crystal surfaces;

D O I：

10.1016/S0039-6028(03)00185-7

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 show that it is possible to understand and interpret the complex and rich C-H stretch region in the vibrational spectrum of ethoxy adsorbed on W(110) in terms of fundamental C-H stretch modes in Fermi resonance with C-H deformation overtones and combinations. The mode assignment is based on calculated C-13 isotopic shifts for an ethoxy-Cu-5 cluster. The coupling constants have been derived from calculated energy third derivatives of free ethanol and the coupling was implemented by an effective Hamiltonian matrix. The agreement with experiments is very good. (C) 2003 Elsevier Science B.V. All rights reserved.

引用

页码：221 / 226

页数：6

共 13 条

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