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Analysis of autocorrelation functions calculated from Compton profiles of a N2 molecule using the DV-Xα method

Compton profiles and autocorrelation functions for a N2 molecule are calculated using the discrete variational Xα (DV-Xα) method and compared with recent and accurate measurements of the Compton profile of N2 gas and Compton profiles calculated using the Hartree–Fock and the configuration interaction methods. The autocorrelation function shows a position dependence on the electron correlation. The molecular orbital dependence of the autocorrelation function reveals that the π molecular orbitals are the most sensitive to α values in the DV-Xα method.