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	Combining relativistic quantum-chemistry theories and electron-momentum spectroscopy to study valence-electron structures of molecules
	Liu, K. ; Ning, C. G. ; Deng, J. K.
	2010-10-12 ; 2010-10-12
关键词	PHOTOELECTRON SPECTRA DENSITY ORBITALS APPROXIMATIONS HALOGENS SHELLS XENON ATOMS Optics Physics, Atomic, Molecular & Chemical
中文摘要	We report the combination of the Amsterdam density-functional relativistic quantum-chemistry program and electron-momentum spectroscopy to interpret electronic structures of molecules. We calculate momentum profiles of molecular orbital using the two-component relativistic theory. The momentum profiles of the complete valence shell orbitals of I-2 and Au-2 molecules are obtained in comparison between the nonrelativistic and relativistic calculations. The theoretical results show that relativistic effects have significant influences on the momentum distributions for valence orbitals of I-2 and Au-2. In order to verify the validity of the calculations, the high-resolution experimental momentum distributions of the 5P(3/2) and 5P(1/2) states of xenon are presented in comparison with relativistic quantum-chemistry theories.
语种	英语 ; 英语
出版者	AMER PHYSICAL SOC ; COLLEGE PK ; ONE PHYSICS ELLIPSE, COLLEGE PK, MD 20740-3844 USA
内容类型	期刊论文
源URL	[http://hdl.handle.net/123456789/81404]
专题	清华大学
推荐引用方式 GB/T 7714	Liu, K.,Ning, C. G.,Deng, J. K.. Combining relativistic quantum-chemistry theories and electron-momentum spectroscopy to study valence-electron structures of molecules[J],2010, 2010.
APA	Liu, K.,Ning, C. G.,&Deng, J. K..(2010).Combining relativistic quantum-chemistry theories and electron-momentum spectroscopy to study valence-electron structures of molecules..
MLA	Liu, K.,et al."Combining relativistic quantum-chemistry theories and electron-momentum spectroscopy to study valence-electron structures of molecules".(2010).

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