Investigation of Compton Profile of Molecular Propane**Supported by the National Natural Science Foundation of China under Grant Nos U1332204, 11274291 and 11504361, and the experiment was carried out in a beam time approved by Shanghai synchrotron radiation facility under Proposal Nos 11sr0210, 12sr0009 and 13SRBL15U15487.

Abstract

The experimental Compton profile of the propane molecule is measured 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 pz = 0. The calculated Compton profile by the density functional theory with aug-cc-pVTZ basis set reproduces the experimental observation very well. The joint experimental and theoretical investigation provides the benchmark data of the electronic structure of propane.