Accurate Single-Center Expansions Using Slater-Type Orbitals: Hydrogen Molecule
- 15 May 1967
- journal article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 46 (10) , 4004-4008
- https://doi.org/10.1063/1.1840477
Abstract
Single-center wavefunctions are determined for the lowest 1Σg+ state of H2 for internuclear separations of 1.2, 1.4, and 1.6 bohrs. The calculated binding energy is 4.70 eV (exact, 4.75 eV). The equilibrium bond length, and the quadratic and cubic force constants are computed and are in excellent agreement with the very accurate calculations of Koℏos and Wolniewicz.Keywords
This publication has 22 references indexed in Scilit:
- Accurate Single-Center Expansions with Slater-Type Orbitals: Hydrogen Atom and Hydrogen Molecule—IonThe Journal of Chemical Physics, 1967
- Single-Center Wavefunctions for H3+ and H3The Journal of Chemical Physics, 1967
- Single-Center Calculations on the Lowest-Lying Πu and Πg Excited States of H2The Journal of Chemical Physics, 1966
- Single-Center Calculations on the 2IIu Excited State of H2+The Journal of Chemical Physics, 1966
- On the solution of the quantum mechanical two-electron problem by direct calculation of the natural orbitalsTheoretical Chemistry Accounts, 1966
- On One-Center Expansions in H2+The Journal of Chemical Physics, 1965
- Some Excited States of the Hydrogen Molecule. II. 1Πg(1s2pπ), 3Πg(1s2pπ), 1Δg(1s3dδ), 3Δg(1s3dδ), 1Δu(1s3dδ), 3Δu(1s3dδ)The Journal of Chemical Physics, 1964
- One-Center Wavefunction for the Ground State of the HeH+ Molecular IonThe Journal of Chemical Physics, 1964
- Molecular Orbital Description of the Lowest Excited 1Σg+ State of H2The Journal of Chemical Physics, 1964
- Configuration Interaction in Simple Atomic SystemsPhysical Review B, 1961