Hellmann–Feynman and virial theorems and the total energy of molecules
- 1 July 1976
- journal article
- research article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 65 (1) , 196-200
- https://doi.org/10.1063/1.432795
Abstract
Using the Hellmann–Feynman and virial theorems, a simple method has been developed to correct the potential energy curve of molecules obtained by an approximate calculation. The method is applied to the potential energy curves of N2, O2, F2, and CO calculated by the multiple scattering SCF‐Xα theory, as an illustration.Keywords
This publication has 13 references indexed in Scilit:
- Calculation of the total energy in the multiple scattering-Xα method. II. Numerical technique and resultsThe Journal of Chemical Physics, 1974
- Calculation of the total energy in the multiple scattering-Xα method. I. General theoryThe Journal of Chemical Physics, 1974
- Total Energy in the Multiple Scattering Formalism: Application to the Water MoleculeThe Journal of Chemical Physics, 1972
- Self-Consistent-FieldCluster Method for Polyatomic Molecules and SolidsPhysical Review B, 1972
- Scaling problem, virial theorem, and connected relations in quantum mechanicsJournal of Molecular Spectroscopy, 1959
- Binding Regions in Diatomic MoleculesThe Journal of Chemical Physics, 1951
- Kinetic energy, potential energy and force in molecule formationTransactions of the Faraday Society, 1945
- Forces in MoleculesPhysical Review B, 1939
- The Virial and Molecular StructureThe Journal of Chemical Physics, 1933
- Zur Quantentheorie der MolekelnAnnalen der Physik, 1927