SUMMARY
The virial theorem is valid in the Hartree Fock (HF) approximation due to the derivation provided by Vladimir Fock in his 1930 paper published in Z. Phys. This theorem holds for variational solutions to the Schrödinger equation, and specific treatment of the Fock operator demonstrates its validity within HF. Werner Kutzelnigg's works, particularly "Einführung in die Theoretische Chemie," discuss this topic extensively, although they are in German. Notably, the virial theorem does not hold for Linear Combination of Atomic Orbitals (LCAO) without scaling the atomic orbitals.
PREREQUISITES
- Understanding of the Hartree Fock approximation
- Familiarity with the Schrödinger equation
- Knowledge of quantum chemistry principles
- Basic grasp of variational methods in quantum mechanics
NEXT STEPS
- Study Vladimir Fock's original 1930 paper in Z. Phys. for foundational insights
- Explore Werner Kutzelnigg's "Einführung in die Theoretische Chemie" for in-depth discussions
- Research the implications of the virial theorem in quantum chemistry
- Investigate the differences between Hartree Fock and LCAO methods
USEFUL FOR
Quantum chemists, theoretical physicists, and students studying computational chemistry who seek to understand the application of the virial theorem in the context of the Hartree Fock approximation.