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

Authors
GALLEGOPLANAS N WHITEHEAD MA
Citation
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
Citations number
10
Categorie Soggetti
Chemistry Physical
Journal title
Journal of molecular structure. Theochem → ACNP
ISSN journal
01661280
Volume
391
Issue
1-2
Year of publication
1997
Pages
51 - 60
Database
ISI
SICI code
0166-1280(1997)391:1-2<51:TMOPAP>2.0.ZU;2-U
Abstract
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.