Valence photoionization dynamics in circular dichroism of chiral free molecules: the methyl-oxirane.
Valence photoionization dynamics in circular dichroism of chiral free molecules: the methyl-oxirane.
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手性自由分子圆二色性的价光电离动力学：甲基环氧乙烷。
DOI：
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发表时间：
2005
影响因子：
4.4
通讯作者：
T. Prosperi
中科院分区：
文献类型：
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作者：
S. Stranges;S. Turchini;M. Alagia;G. Alberti;G. Contini;P. Decleva;G. Fronzoni;M. Stener;N. Zema;T. Prosperi
用圆偏振同步辐射研究了随机取向甲基-氧环烷纯对映体价光离过程的圆二色性动力学行为。用最先进的从头算密度泛函理论预测了价光离过程的二色性系数随光子能量的函数，并将其实验结果与理论值进行了比较。在低电子动能下测得的圆二色性高达11%。已经观察到二色性系数D(i)（ω）的实验动力学行为的趋势。实验和理论结果之间的一致性使得对映体和单个轨道的明确识别成为可能。
The dynamical behavior of circular dichroism for valence photoionization processes in pure enantiomers of randomly oriented methyl-oxirane molecules has been studied by circularly polarized synchrotron radiation. Experimental results of the dichroism coefficient obtained for valence photoionization processes as a function of photon energy have been compared with theoretical values predicted by state-of-the-art ab initio density-functional theory. The circular dichroism measured at low electron kinetic energies was as large as 11%. Trends in the experimental dynamical behavior of the dichroism coefficients D(i)(omega) have been observed. Agreement between experimental and theoretical results permits unambiguous identification of the enantiomer and of the individual orbitals.