MOLECULAR GEOMETRIES BY THE EXTENDED-HUCKEL MOLECULAR-ORBITAL METHOD - A COMMENT

Authors
CALZAFERRI G MARCOLLI C
Citation
G. Calzaferri et C. Marcolli, MOLECULAR GEOMETRIES BY THE EXTENDED-HUCKEL MOLECULAR-ORBITAL METHOD - A COMMENT, Journal of physical chemistry, 99(12), 1995, pp. 3895-3897
Citations number
38
Categorie Soggetti
Chemistry Physical
Journal title
Journal of physical chemistry → ACNP
ISSN journal
00223654
Volume
99
Issue
12
Year of publication
1995
Pages
3895 - 3897
Database
ISI
SICI code
0022-3654(1995)99:12<3895:MGBTEM>2.0.ZU;2-#
Abstract
To obtain reliable potential energy curves for neutral molecules with the EHMO-ASED (extended-Huckel molecular orbitals-atom superposition a nd electron delocalization) method, it may be necessary to apply a sel f-consistent charge iteration procedure. We discuss the dissociation p ath HSiCl3 --> HSiCl2+ + Cl- as an example to illustrate this.