Near Edge X-ray Absorption Spectra of Some Small Polyatomic Molecules
Near Edge X-ray Absorption Spectra of Some Small Polyatomic Molecules
复制标题
一些小多原子分子的近边X射线吸收光谱
DOI：
10.1021/jp0219045
复制
发表时间：
2003
影响因子：
2.9
通讯作者：
M. Coreno
中科院分区：
文献类型：
--
作者：
K. Prince;R. Richter;M. Simone;M. Alagia;M. Coreno
我们报告的近边X射线吸收精细结构谱（NEXAFS）的高分辨率测量在碳和氧K边缘的一系列相关的有机分子乙醛，丙酮，甲酸，甲醇，二甲醚，和paraldehyde。光谱与以前的测量这些气体和甲醛，并与理论计算进行比较。比以前解决了更多的精细结构，特别是在碳边缘。结果与Plashkevych等人（Chem.Phys.2000，260，11）的理论预测总体上一致，即甲基光谱相对独立于其所键合的官能团，碳和氧羰基光谱也是如此。另一方面，羟基和醚基中的氧原子受到邻近原子的强烈影响。所有的碳边光谱研究显示精细结构，只有在丙酮的情况下做态密度和振动自由度B数。
We report high resolution measurements of near edge X-ray absorption fine structure spectra (NEXAFS) at the carbon and oxygen K edges of the series of related organic molecules acetaldehyde, acetone, formic acid, methanol, dimethyl ether, and paraldehyde. The spectra are compared with previous measurements of these gases and formaldehyde and with theoretical calculations. Much more fine structure is resolved than previously, particularly at the carbon edge. The results are in good overall agreement with the theoretical predictions of Plashkevych et al. (Chem. Phys. 2000, 260, 11) that the methyl group spectrum is relatively independent of the functional groups to which it is bonded, as are the carbon and oxygen carbonyl group spectra. On the other hand, oxygen atoms in hydroxyl and ether groups are strongly influenced by neighboring atoms. All of the carbon edge spectra investigated show fine structure, and only in the case of acetone do the density of states and number of vibrational degrees of freedom b...