Circular dichroism in photoelectron spectroscopy of free chiral molecules: Experiment and theory on methyl-oxirane
Circular dichroism in photoelectron spectroscopy of free chiral molecules: Experiment and theory on methyl-oxirane
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自由手性分子光电子能谱中的圆二色性：甲基环氧乙烷的实验与理论
DOI：
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发表时间：
2004
期刊：
影响因子：
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通讯作者：
T. Prosperi
中科院分区：
文献类型：
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作者：
S. Turchini;N. Zema;G. Contini;G. Alberti;M. Alagia;S. Stranges;G. Fronzoni;M. Stener;P. Decleva;T. Prosperi
我们报道了对一种游离手性分子价光电子能谱中圆二色性的联合实验与理论研究。在气相中，针对$R(+)$和$S(-)$甲基环氧乙烷对映异构体的各种价态，在魔角下测量了光电子能谱中的圆二色性。所测到的最大二色性约为$5\times10^{-2}$。实验结果和理论结果相符。从头算计算采用了B样条函数的多中心基组以及科恩 - 沈哈密顿量。
We report a joint experimental and theoretical study of circular dichroism in the valence photoelectron spectra of a free chiral molecule. The circular dichroism in photoelectron spectroscopy is measured at the magic angle for various valence states of $R(+)$ and $S(ensuremath{-})$ methyl-oxirane enantiomers in the vapor phase. The maximum dichroism measured is about $5ifmmode imeselse exttimesfi{}{10}^{ensuremath{-}2}$. Experimental and theoretical results are in agreement. The ab initio calculation employs a multicentric basis set of B-spline functions and a Kohn-Sham Hamiltonian.