A Generalization of the Force Theorem in Molecular Electronic Structure Theory
スポンサーリンク
概要
- 論文の詳細を見る
A generalization of the force theorem is shown by using the spin-specified momentum operator in the hypervirial theorem. In a consequence of the generalization, one has a new theorem on a balance in forces exerted on electrons in different spin states. The theorem will be significant in understanding the nature of the chemical bonding in open-shell molecules and useful for examining accuracy of approximate open-shell wavefunctions.
- 岐阜聖徳学園大学の論文
- 1986-03-10
著者
関連論文
- A Generalization of the Force Theorem in Molecular Electronic Structure Theory
- Note on Stationariness of State Energies to Shifting of Hartree-Fock orbital Energies
- The Hellmann-Feynman Theorem and Brillouin's Theorem in the Hartree-Fock Approximation
- On the Molecular Orbital Energy in the Independent-Particle Model
- A Handy Evaluation of Excitation Energies of Molecules with Electron-Pair Propagators : Preliminary Note
- The Electron-Hole Potential Method Viewed from Hypervirial Theorems
- Towards an Improvement of McLachlan's Method for Spin Density Calculation
- An Evaluation of Excitation Energies of Doublet Radicals from One-Particle Green's Functions
- Analysis of the Electron-Hole Potential Method