Roothaan-Hartree-Fock atomic wave functions Slater basis-set expansions for Z = 55-92

A.D. McLean; R.S. McLean

doi:10.1016/0092-640X(81)90012-7

Atomic Data and Nuclear Data Tables

Review

01 Jan 1981

Roothaan-Hartree-Fock atomic wave functions Slater basis-set expansions for Z = 55-92

View publication

Abstract

Basis-set expansions of approximate Hartree-Fock orbitals are given for atoms and ions for Z = 55-92. Expansions in Slater-type functions of double-zeta- and triple-zeta-valence dimensions are computed from the formalism of Roothaan and Bagus. Radial expectation values 〈rn〉, n from -3 to 2, for each orbital are given. Comparisons of expansion wave functions with numerical Hartree-Fock and numerical Dirac-Fock results for mercury are presented. © 1981.

Paper

Nonrelativistic all electron SCF, MCSCF, and Cl calculations on the AgH, AuH, and Ag₂ molecules

Paper

Theoretical Investigations of the Anaerobic Reduction of Halogenated Alkanes by Cytochrome P450. 1. Structures, Inversion Barriers, and Heats of Formation of Halomethyl Radicals

Paper

An ab initio calculation of the rotation-vibration energies of singlet and triplet NH₂⁺ using the morbid Hamiltonian

Paper

Electron Correlation and Basis Set Effects on the Relative Stabilities of Classical and Nonclassical Structures of the 2-Norbornyl Cation

View all publications

Abstract

Related

Nonrelativistic all electron SCF, MCSCF, and Cl calculations on the AgH, AuH, and Ag2 molecules

Theoretical Investigations of the Anaerobic Reduction of Halogenated Alkanes by Cytochrome P450. 1. Structures, Inversion Barriers, and Heats of Formation of Halomethyl Radicals

An ab initio calculation of the rotation-vibration energies of singlet and triplet NH2+ using the morbid Hamiltonian

Electron Correlation and Basis Set Effects on the Relative Stabilities of Classical and Nonclassical Structures of the 2-Norbornyl Cation

Nonrelativistic all electron SCF, MCSCF, and Cl calculations on the AgH, AuH, and Ag₂ molecules

An ab initio calculation of the rotation-vibration energies of singlet and triplet NH₂⁺ using the morbid Hamiltonian