Investigation of Compton profiles of molecular methane and ethane

Journal Article · Sat Feb 28 00:00:00 EST 2015 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.4908534· OSTI ID:22416174

Zhao, Xiao-Li; Xu, Long-Quan; Kang, Xu; Liu, Ya-Wei; Ni, Dong-Dong; Zhu, Lin-Fan ^[1]; Yang, Ke; Ma, Yong-Peng; Yan, Shuai ^[2]

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1. Hefei National Laboratory for Physical Sciences at Microscale and Department of Modern Physics,University of Science and Technology of China, Hefei, Anhui 230026 (China)
2. Shanghai Institute of Applied Physics, Chinese Academy of Sciences, Shanghai 201204 (China)

The Compton profiles of methane and ethane molecules have been determined at an incident photon energy of 20 keV based on the third generation synchrotron radiation, and the statistical accuracy of 0.2% is achieved near p{sub z} = 0. The density functional theory with aug-cc-pVTZ basis set was used to calculate the Compton profiles of methane and ethane. The present experimental Compton profiles are in better agreement with the theoretical calculations in the whole p{sub z} region than the previous experimental results, which indicates that the present experimental Compton profiles are accurate enough to serve as the benchmark data for methane and ethane molecules.

• OSTI ID: 22416174
• Journal Information: Journal of Chemical Physics, Vol. 142, Issue 8; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); ISSN 0021-9606
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC
ORGANIC
PHYSICAL AND ANALYTICAL CHEMISTRY
ACCURACY
BENCHMARKS
COMPTON EFFECT
DENSITY FUNCTIONAL METHOD
ETHANE
KEV RANGE
METHANE
MOLECULES
PHOTONS
SYNCHROTRON RADIATION