Study of the electronic structure of molecules. XXII. Correlation energy corrections as a functional of the Hartree‐Fock type density and its application to the homonuclear diatomic molecules of the second row atoms

1974 ◽  
Vol 60 (4) ◽  
pp. 1288-1296 ◽  
Author(s):  
George C. Lie ◽  
Enrico Clementi
Keyword(s):  
Electronic Structure ◽  
Correlation Energy ◽  
Diatomic Molecules ◽  
Hartree Fock ◽  
Structure Of Molecules ◽  
Homonuclear Diatomic Molecules

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.

Electronic Structure of Simple Homonuclear Diatomic Molecules II. Lithium Molecule

1957 ◽  
Vol 12 (12) ◽  
pp. 1355-1385 ◽  
Author(s):  
Eiichi Ishiguro ◽  
Kunihusa Kayama ◽  
Masao Kotani ◽  
Yukio Mizuno
Keyword(s):  
Electronic Structure ◽  
Diatomic Molecules ◽  
Homonuclear Diatomic Molecules
Sign in / Sign up

Export Citation Format

Share Document