TOPOLOGICAL ANALYSIS OF ELECTRON MOMENTUM DENSITIES AND THE BOND DIRECTIONAL PRINCIPLE - THE FIRST-ROW HYDRIDES, AH, AND HOMONUCLEAR DIATOMIC-MOLECULES, A(2)

Authors
WANG JH CLARK BJ SCHMIDER H SMITH VH
Citation
Jh. Wang et al., TOPOLOGICAL ANALYSIS OF ELECTRON MOMENTUM DENSITIES AND THE BOND DIRECTIONAL PRINCIPLE - THE FIRST-ROW HYDRIDES, AH, AND HOMONUCLEAR DIATOMIC-MOLECULES, A(2), Canadian journal of chemistry, 74(6), 1996, pp. 1187-1191
Citations number
29
Categorie Soggetti
Chemistry
Journal title
Canadian journal of chemistry → ACNP
ISSN journal
00084042
Volume
74
Issue
6
Year of publication
1996
Pages
1187 - 1191
Database
ISI
SICI code
0008-4042(1996)74:6<1187:TAOEMD>2.0.ZU;2-Y
Abstract
Topological analysis of electron momentum densities of the first-row h ydrides and homonuclear diatomic molecules has been carried out. The d ensities and their curvatures were calculated from wave functions of n ear Hartree-Fock quality using a Slater basis. The bond directional pr inciple has been discussed through the topological properties of elect ron momentum densities. Basis set effects on the topological features have also been addressed.