Numerical solutions of the orbital equations for diatomic molecules |
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| Authors: | John C Morrison Timothy Wolf Bernard Bialecki Graeme Fairweather Lee Larson |
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| Institution: | 1. Physics Department, University of Louisville, Louisville, KY 40292, USA;2. Department of Mathematical and Computer Sciences, Colorado School of Mines, Golden, CO 80401, USA;3. Mathematics Department, University of Louisville, Louisville, KY 40292, USA |
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| Abstract: | A basis of Hermite splines is used in conjunction with the collocation method to solve the orbital equations for diatomic molecules. Accurate solutions of the Hartree-Fock equations are obtained using iterative methods over most regions of space, while solving the equations by Gaussian elimination near the nuclear centres. In order to improve the speed and accuracy of our iterative scheme, a new self-adjoint form of the Hartree-Fock equation is derived. Using this new equation, our iterative subroutines solve the Hartree-Fock equations to one part in 106. The Gaussian elimination routines are accurate to better than one part in 108. |
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