Vibrational Analysis of a Chemisorbed Polyatomic Molecule: Methoxy on Cu(100)
Vibrational Analysis of a Chemisorbed Polyatomic Molecule: Methoxy on Cu(100)
复制标题
化学吸附多原子分子的振动分析：Cu(100) 上的甲氧基
DOI：
--
复制
发表时间：
2000
期刊：
影响因子：
--
通讯作者：
M. Trenary
中科院分区：
文献类型：
--
作者：
K. Mudalige;A. Warren;M. Trenary
获得了甲氧基的五种C3 v对称同位素H312 C16 O、H313 C16 O、H312 C18 O、D312 C16 O、D313 C16 O和两种Cs对称同位素DH 212 C16 O、HD212 C16 O在900 ~ 3000 cm-1范围内的红外反射吸收光谱。五个C3 v同位素异构体的测量频率被用来推导基于C3 v对称H3COCu 3模型的经验价力场。在没有进一步调整的情况下，该力场被用于计算两个Cs对称同位素异构体的谐波频率，发现与实验频率符合得很好。Cs对称H3COCu 12模型与吸附位点结构的比较，准确地模拟实验确定的几何形状，以及与C3 v对称H3COCu模型，表明甲氧基单元的内部振动相对不敏感的吸附位点。除其他优点外，这种分子的正常模式的准确描述提供了一个不寻常的强度模式的定量理解…
Infrared reflection absorption spectra were obtained from 900 to 3000 cm-1 for five C3v symmetry isotopomers of methoxy: H312C16O, H313C16O, H312C18O, D312C16O, D313C16O; and two Cs symmetry isotopomers: DH212C16O, and HD212C16O. Measured frequencies of the five C3v isotopomers were used to derive an empirical valence force field based on a C3v symmetry H3COCu3 model. Without further adjustment, this force field was used to calculate the harmonic frequencies of the two Cs symmetry isotopomers which were found to be in good agreement with the experimental frequencies. Comparison of a Cs symmetry H3COCu12 model with an adsorption site structure that accurately models the experimentally determined geometry, as well as with a C3v symmetry H3COCu model, shows that the internal vibrations of the methoxy unit are relatively insensitive to the adsorption site. Among other advantages, an accurate description of the normal modes of this molecule provides a quantitative understanding of the unusual intensity patte...