Hartree-Fock and CI calculations of homonuclear diatomic molecules of the first and second row

1982 ◽  
Author(s):  
A. D. McLean ◽  
B. Liu ◽  
G. S. Chandler
Keyword(s):  
Diatomic Molecules ◽  
Hartree Fock ◽  
Homonuclear Diatomic Molecules ◽  
Ci Calculations

Topological analysis of electron momentum densities and the bond directional principle: the first-row hydrides, AH, and homonuclear diatomic molecules, A2

1996 ◽  
Vol 74 (6) ◽  
pp. 1187-1191 ◽  
Author(s):  
Jiahu Wang ◽  
B. James Clark ◽  
Hartmut Schmider ◽  
Vedene H. Smith
Keyword(s):  
Diatomic Molecules ◽  
Topological Analysis ◽  
Momentum Density ◽  
Wave Functions ◽  
Basis Set ◽  
Electron Momentum ◽  
Hartree Fock ◽  
Topological Features ◽  
Homonuclear Diatomic Molecules ◽  
Slater Basis

Topological analysis of electron momentum densities of the first-row hydrides and homonuclear diatomic molecules has been carried out. The densities and their curvatures were calculated from wave functions of near Hartree–Fock quality using a Slater basis. The bond directional principle has been discussed through the topological properties of electron momentum densities. Basis set effects on the topological features have also been addressed. Key words: electron momentum density, the bond directional principle, topological analysis, first-row hydrides, homonuclear diatomic molecules.

A numerical Hartree-Fock program for diatomic molecules

1996 ◽  
Vol 98 (3) ◽  
pp. 346-358 ◽  
Author(s):  
Jacek Kobus ◽  
Leif Laaksonen ◽  
Dage Sundholm
Keyword(s):  
Diatomic Molecules ◽  
Hartree Fock
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