Theoretical studies on excited states of Ne2

Abstract

Previously reported potential curves for 0 − (3 P 0) and 0 − (3 P 0) of Ne2 obtained from large-scale configuration-interaction calculations supplemented by semiempirical spin-orbit calculations are compared with potential curves deduced from experimental studies by Beyer and Haberland. Although the agreement between curves is very good, the assignment of states is opposite.Ab initio spin-orbit coupling matrix elements were calculated based on large CI wavefunctions for states dissociating to Ne + Ne*(3s). It was found that they hardly change between 5 and 20a0.Ab initio spin-orbit corrected potential curves differ little from previous curves relying on the semiempirical treatment of spin-orbit coupling, and all former conclusions remain essentially unchanged.