Varying Orbital Exponents in Molecular Orbital Theory
- 1 December 1962
- journal article
- research article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 37 (11), 2549-2553
- https://doi.org/10.1063/1.1733052
Abstract
By means of the variational principle a set of conditions is derived for the orbital exponents which minimize the energy in the LCAO form of molecular orbital theory, using Slater atomic orbitals. These equations are to be solved simultaneously with Roothaan's conditions for the best LCAO coefficients. The method is illustrated for the molecular ion H2+ and the molecule He2.Keywords
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