AB initio study of the regular polyhedral molecules N4, P4, As4, N8, P8 and As8 |
| |
Authors: | Georges Trinquier Jean-Paul Malrieu Jean-Pierre Daudey |
| |
Affiliation: | Laboratoire de Physique Quantique (E.R.A. 821), Universite Paul Sabatier, 31062 Toulouse Cedex, France |
| |
Abstract: | Ab initio pseudopotential SCF calculations were performed on tetrahedral X4 molecules using double-zeta basis sets with and without d functions. The inclusion of d orbitals shortens the bond lengths, stabilizes the X4 structures and intensifies the electron density inside the tetrahedron. The cubic X8 molecules, calculated without d AOs, are not predicted to be more stable than 2X4. Repulsions between parallel bonds in X8 may compensate the lack of ring strain. |
| |
Keywords: | |
本文献已被 ScienceDirect 等数据库收录! |
|