On the important role played by polarization functions in calculations involving hypervalent molecules

Authors
Citation
Ja. Sordo, On the important role played by polarization functions in calculations involving hypervalent molecules, CHEM P LETT, 316(1-2), 2000, pp. 167-170
Citations number
16
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
CHEMICAL PHYSICS LETTERS
ISSN journal
00092614 → ACNP
Volume
316
Issue
1-2
Year of publication
2000
Pages
167 - 170
Database
ISI
SICI code
0009-2614(20000107)316:1-2<167:OTIRPB>2.0.ZU;2-1
Abstract
It is shown that special care must be taken to choose a basis set with an a ppropriate number of polarization functions when studying processes involvi ng several hypervalent molecules, each with some particular atom exhibiting different Lewis structures. The reaction between 1,3 butadiene and sulfur dioxide rendering either sultines or sulfolenes, depending on the experimen tal conditions, serves as an illustration. (C) 2000 Elsevier Science B.V. A ll rights reserved.