Physics

Electron

Pure mathematics

Mathematics

Linear combination of atomic orbitals

Biology

Transition metal

Wave function

Catalysis

Atomic physics

Atomic orbital

Chemistry

Ecology

Type (biology)

Quantum mechanics

Field (mathematics)

Biochemistry

Slater-type orbital

Coulomb

The Journal of Chemical Physics

Orthogonalized 4p and 4d radial wavefunctions for first-row transition-metal atoms and ions have been computed using a minimum set of Slater-type functions with integral quantum numbers. Configurations of the type 3dx4p, 3dx4p2, 3dx4d and 3dx4d2 were studied. Free parameters were varied to minimize the energy of these electrons in the (fixed) Coulomb and exchange potential field of the inner shells, considered in a previous paper. Various criteria suggest that these functions are reasonably good. The results were generalized to provide estimates of parameters for related configurations.

Approximate Radial Functions for First-Row Transition-Metal Atoms and Ions. II. 4<i>p</i> and 4<i>d</i> Atomic Orbitals

Approximate Radial Functions for First-Row Transition-Metal Atoms and Ions. II. 4p and 4d Atomic Orbitals