THE MOLECULAR-STRUCTURE OF PENTASILA AND PENTAGERMA[III] PROPELLANES FROM RELATIVISTIC SELF-INTERACTION-CORRECTED DENSITY-FUNCTIONAL THEORYWITH VOSKO-WILK AND NUSAIR CORRELATION - THE LSD-SIC-VWN-R THEORY
N. Gallegoplanas et Ma. Whitehead, THE MOLECULAR-STRUCTURE OF PENTASILA AND PENTAGERMA[III] PROPELLANES FROM RELATIVISTIC SELF-INTERACTION-CORRECTED DENSITY-FUNCTIONAL THEORYWITH VOSKO-WILK AND NUSAIR CORRELATION - THE LSD-SIC-VWN-R THEORY, Journal of molecular structure. Theochem, 391(1-2), 1997, pp. 51-60
The electronic structures of pentasila-[1.1.1] propellane and pentager
ma-[1.1.1] propellane were studied with relativistic self-interaction
corrected, local spin density, Vosko-Wilk and Nusair correlated theory
. The results were compared to those previously reported on pentastann
a-[1.1.1] propellane. Total density maps of all three propellane syste
ms are given.