Compton Profiles and Polarizability as Two Similar Probes of the Electronic Structure of 14 Electron Diatomic Molecules: An Ab Initio Study

摘要

High- and low-energy scattering properties, namely, Compton profiles and polarizability, respectively, were calculated at the configuration interaction (CI) level from molecular orbitals expressed in the linear combination of atomic orbitals (LCAO) model for 14 electron diatomic molecules. Extended atomic basis sets including about 100 Gaussian-type functions (GTFs) were used. The isotropic and directional Compton profiles and the polarizability show that the behavior of CO and N_2 is rather similar but very different from that of BF.