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. D...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.展开更多
Ⅰ.INTRODUCTIONWhen calculating the interaction energy between two hydrogen molecules with certain relative orientation, if we only wish to determine the position of the equilibrium point and the depth of the potentia...Ⅰ.INTRODUCTIONWhen calculating the interaction energy between two hydrogen molecules with certain relative orientation, if we only wish to determine the position of the equilibrium point and the depth of the potential well, those with higher accuracy among the ab initio methods could be chosen, by which only several points near certain estimated position need to be calcu-展开更多
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)+1 种基金the Fundamental Research Funds for the Central Universities,Chinacarried out in a beam time approved by Shanghai Synchrotron Radiation Facility(SSRF),China(Proposal Nos.11sr0210,12sr0009,and 13SRBL15U15487)
文摘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.
文摘Ⅰ.INTRODUCTIONWhen calculating the interaction energy between two hydrogen molecules with certain relative orientation, if we only wish to determine the position of the equilibrium point and the depth of the potential well, those with higher accuracy among the ab initio methods could be chosen, by which only several points near certain estimated position need to be calcu-
