摘要
The Compton profile of molecular hydrogen has been determined at an incident photon energy of 20 ke V based on the third generation synchrotron radiation, and the statistical accuracy of 0.2% is achieved at p z = 0. Different theoretical methods, i.e., the density functional method, and the Hartree–Fock method, were used to calculate the Compton profiles of hydrogen with different basis sets, and the theoretical calculations are in agreement with the experimental observation in the whole p z region. Compared with the HF calculation, the DFT-B3 LYP ones are in better agreement with the present experiment, which indicates the electron correlation effect is very important to describe the wavefunction in the ground state of hydrogen.
The Compton profile of molecular hydrogen has been determined at an incident photon energy of 20 ke V based on the third generation synchrotron radiation, and the statistical accuracy of 0.2% is achieved at p z = 0. Different theoretical methods, i.e., the density functional method, and the Hartree–Fock method, were used to calculate the Compton profiles of hydrogen with different basis sets, and the theoretical calculations are in agreement with the experimental observation in the whole p z region. Compared with the HF calculation, the DFT-B3 LYP ones are in better agreement with the present experiment, which indicates the electron correlation effect is very important to describe the wavefunction in the ground state of hydrogen.
基金
supported by the National Natural Science Foundation of China(Grant Nos.U1332204,11274291,and 11104309)
the National Basic Research Program of China(Grant No.2010CB923301)
the Fundamental Research Funds for the Central Universities,China
carried out in a beam time approved by Shanghai Synchrotron Radiation Facility(SSRF),China(Proposal Nos.11sr0210,12sr0009,and 13SRBL15U15487)
