首页> 外文期刊>The Journal of Chemical Physics >Valence photoionization dynamics in circular dichroism of chiral free molecules:The methyl-oxirane
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Valence photoionization dynamics in circular dichroism of chiral free molecules:The methyl-oxirane

机译:手性自由分子的圆二色性中的价光电离动力学:甲基-环氧乙烷

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摘要

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.
机译:通过圆偏振同步加速器辐射研究了随机取向的甲基环氧乙烷分子的纯对映体中圆二色性对价光电离过程的动力学行为,并将价二价性用于电离过程的二色性系数的实验结果与光子能量进行了比较。最先进的从头算密度函数理论预测的理论值。在低电子动能下测得的圆二色性高达11%。二色性系数D_i(ω)的实验动力学行为一直是实验结果和理论结果之间的一致允许对映体和各个轨道的明确鉴定。

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