Construction of molecular orbital energy level diagrams by the method of progressive interactions of atomic orbitals
- 1 January 1977
- journal article
- research article
- Published by Royal Society of Chemistry (RSC) in Journal of the Chemical Society, Faraday Transactions 2: Molecular and Chemical Physics
- Vol. 73 (1) , 67-75
- https://doi.org/10.1039/f29777300067
Abstract
A method of building up molecular orbital systems by different routes is suggested so that in each route, atomic orbitals are added successively, one at a time, until the molecule of interest is complete. In general the molecular energy levels of a system after addition of an atomic orbital alternate with those before. This property is used to arrive at a diagrammatic representation of the molecular orbital energy levels of a molecule without having to specify values for the parameters involved. This method will apply to any variational problem where the approximate eigenfunction is expressed as a linear combination of other functions and the Hamiltonian remains unchanged when the basis set is increased by one.Keywords
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