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A treatment of symmetry in MO calculations
- Source :
- Journal of Computational Physics. 16:20-31
- Publication Year :
- 1974
- Publisher :
- Elsevier BV, 1974.
-
Abstract
- A method of using molecular symmetry in MO calculations is described. The method consists of determining the point group of the molecule, and establishing equivalence tables for atoms equivalent under various applicable symmetry operations. Ways of setting up symmetry orbitals are outlined. The determination of the symmetry species of molecular orbitals, of configurations and states of molecules are described.
- Subjects :
- Numerical Analysis
Symmetry operation
Physics and Astronomy (miscellaneous)
Applied Mathematics
Computer Science Applications
Computational Mathematics
Atomic orbital
Linear combination of atomic orbitals
Modeling and Simulation
Quantum mechanics
Molecular symmetry
Molecule
Molecular orbital
Equivalence (measure theory)
Mathematics
Subjects
Details
- ISSN :
- 00219991
- Volume :
- 16
- Database :
- OpenAIRE
- Journal :
- Journal of Computational Physics
- Accession number :
- edsair.doi...........a986c4c916e578fcabe3cd8dd66102e3