Electron localizability indicators ELI–D and ELIA for highly correlated wavefunctions of homonuclear dimers. II. N2, O2, F2, and Ne2.

Electron localizability indicators based on the electron pair density ELI–D and ELIA Electron localizability indicators ELI-D and ELIA based on the electron pair density are studied for the correlated ground-state wavefunctions of N₂, O₂, F₂, and Ne₂ diatomics. Different basis sets and reference spaces are used for the multireference configuration interaction method following the complete active space calculations to investigate the local effect of electron correlation on the extent of electron localizability in position space determined by the two indicators. The results are complemented by calculations of effective bond order, vibrational frequency, and Laplacian of the electron density at the bond midpoint. It turns out that for O₂ and F₂, the reliable topology of ELI–D is obtained only at the correlated level of theory. © 2010 Wiley Periodicals, Inc. J Comput Chem 2010 [ABSTRACT FROM AUTHOR]