MOMENTUM-SPACE PROPERTIES OF N-2 - IMPROVED CONFIGURATION-INTERACTION CALCULATIONS

Properties that depend on the anisotropy of the electron momentum distribution of N2 are not easy to calculate accurately. Even rather elaborate work [Phys. Rev. A 36, 5111 (1987)] concluded that computations using still better one-particle basis sets were necessary. This paper reports improved configuration-interaction calculations that use a better basis set and also take explicit account of molecular vibration. Most of our results have converged to an accuracy of 0.5% or better. However, it turns out unexpectedly that the coefficients in the MacLaurin expansion of the isotropic Compton profile need to be verified by further theoretical and/or experimental work. © 1990 The American Physical Society.