ETHERS, THIOETHERS AND CROWNS - SELF-INTERACTION-CORRECTED LOCAL SPIN-DENSITY VOSKO-WILKS AND NAZAIR CORRELATED, RELATIVISTIC CALCULATIONS

Authors
GALLEGOPLANAS N WHITEHEAD MA
Citation
N. Gallegoplanas et Ma. Whitehead, ETHERS, THIOETHERS AND CROWNS - SELF-INTERACTION-CORRECTED LOCAL SPIN-DENSITY VOSKO-WILKS AND NAZAIR CORRELATED, RELATIVISTIC CALCULATIONS, Journal of molecular structure. Theochem, 428, 1998, pp. 67-81
Citations number
42
Categorie Soggetti
Chemistry Physical
Journal title
Journal of molecular structure. Theochem → ACNP
ISSN journal
01661280
Volume
428
Year of publication
1998
Pages
67 - 81
Database
ISI
SICI code
0166-1280(1998)428:<67:ETAC-S>2.0.ZU;2-1
Abstract
The Self Interaction Corrected Local Spin Density theory with Vosko Wi lks and Nazair Correlation Correction and the Relativistic Correction is used to study the molecular orbital structures of the ethers, thioe thers and the 18S6 crown ether, to relate them and to generate the wav e functions which could bond with metals. (C) 1998 Elsevier Science B. V.