The hartree-fock and the correlation energies of the H+3 ion and their dependence on the nuclear configuration
1967; Elsevier BV; Volume: 1; Issue: 10 Linguagem: Inglês
10.1016/0009-2614(67)85071-1
ISSN1873-4448
AutoresWerner Kutzelnigg, Reinhart Ahlrichs, I. Labib-Iskander, W. A. Bingel,
Tópico(s)Nuclear physics research studies
ResumoThe 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.
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