The hartree-fock and the correlation energies of the H +3 ion and their dependence on the nuclear configuration

The method of solving the two-electron Schrödinger equation numerically by ??? calculation of approximate natural orbitals is applied to the H + 3 ion for different nuclear configurations, using a basis of Gaussian lobe functions. For the equilateral triangular equilibrium configuration and the lowe...

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Bibliographic Details
Published in:Chemical physics letters 1967-12, Vol.1 (10), p.447-450
Main Authors: Kutzelnigg, W., Ahlrichs, R., Labib-Iskander, I., Bingel, W.A.
Format: Article
Language:English
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Summary:The method of solving the two-electron Schrödinger equation numerically by ??? calculation of approximate natural orbitals is applied to the H + 3 ion for different nuclear configurations, using a basis of Gaussian lobe functions. For the equilateral triangular equilibrium configuration and the lowest-energy linear configuration total energies of −1.3359 and −1.2729 a.u. respectively are obtained. the accurate eigenvalues can be estimated to be −1.341 ± 0.001 and −1.278 ± 0.001 a.u. Most striking is the change in the correlation energy, which has been calculated to be −0.039 a.u. in the triangular and −0.047 a.u. in the linear configuration.
ISSN:0009-2614
1873-4448
DOI:10.1016/0009-2614(67)85071-1