Concepedia

A theoretical study of the linear versus bent geometry for several MX2 molecules: MgF2, CaH2, CaF2, CeO2 and YbCl2

Roger L. De Kock, Michael A. Peterson, Linda K. Timmer, Evert Jan Baerends, P. Vernooijs

Polyhedron · 1990 · 76 citations · 90 references

DOI

Concepts

References

90

Self-consistent molecular Hartree—Fock—Slater calculations I. The computational procedure

Evert Jan Baerends, D. E. Ellis, P. Ros · Chemical Physics · 1973 · 3.2K citations

, , +12

On the calculation of bonding energies by the Hartree Fock Slater method

Tom Ziegler, Arvi Rauk · Theoretical Chemistry Accounts · 1977 · 2.4K citations

, , +12

Density functional calculations of molecular bond energies

Axel D. Becke · The Journal of Chemical Physics · 1986 · 1.7K citations

, , +15

Electronic Polarizabilities of Ions in Crystals

Jack R. Tessman, Arnold H. Kahn, W. Shockley · Physical Review · 1953 · 1.4K citations

, , +16

The determination of molecular structures by density functional theory. The evaluation of analytical energy gradients by numerical integration

Louis Versluis, Tom Ziegler · The Journal of Chemical Physics · 1988 · 1.3K citations

, , +17