Single‐Configuration Wavefunctions and Potential Curves for the Ground States of He2, Ne2, and Ar2 Potential energy curves are calculated for He2, Ne2, and Ar2using single‐configuration wavefunctions constructed from molecular orbitals. In one set of ca... TL Gilbert,AC Wahl - 《Journal ...
The configuration of the N atom is quasi-planar; the sum of the three valence angles being 356(2)°. It is suggested that the orthogonal conformation is stabilized by an anomeric effect, i.e. through delocalization of the electron lone pair on N into an antibonding σ ∗(P–Cl) ...
Using the multireference configuration interaction method with a Davidson correction and a large orbital basis set (aug-cc-pVQZ), we obtain an energy grid that includes 32 038 points for the construction of a new analytical potential ene... J Xiao,CL Yang,XF Tong,... - 《Journal of Physi...