Journal of Physical Chemistry, Vol.99, No.12, 3895-3897, 1995
Molecular Geometries by the Extended-Huckel Molecular-Orbital Method - A Comment
To obtain reliable potential energy curves for neutral molecules with the EHMO-ASED (extended-Huckel molecular orbitals-atom superposition and electron delocalization) method, it may be necessary to apply a self-consistent charge iteration procedure. We discuss the dissociation path HSiCl3 --> HSiCl2+ + Cl- as an example to illustrate this.