Abstract
The analytic and computational framework for Hartree—Fock—Roothaan calculations on homonuclear diatomic molecules is presented. Several approaches to calculating the wavefunction are sketched as well as methods of computing molecular properties from the wavefunction. Emphasis is given to the efficient organization of these calculations for existing digital computers. Typical results obtained through the application of the programs and techniques developed are presented for the fluorine molecule.
Keywords
Homonuclear moleculeDiatomic moleculeWave functionField (mathematics)Quantum mechanicsPhysicsMoleculeComputational chemistryChemistryMathematics
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Publication Info
- Year
- 1964
- Type
- article
- Volume
- 41
- Issue
- 9
- Pages
- 2600-2611
- Citations
- 226
- Access
- Closed
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Cite This
Arnold C. Wahl
(1964).
Analytic Self-Consistent Field Wavefunctions and Computed Properties for Homonuclear Diatomic Molecules.
The Journal of Chemical Physics
, 41
(9)
, 2600-2611.
https://doi.org/10.1063/1.1726327
Identifiers
- DOI
- 10.1063/1.1726327