Rotational-invariant Sturmian-Faddeev Ansatz for the solution of H-2 + : A general approach to molecular three-body problems
Nov 15, 198817 pages
Published in:
- Phys.Rev.A 38 (1988) 4967-4984
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Abstract: (APS)
Using a rotational-invariant Faddeev Ansatz for the electronic two-center wave function that is written as a sum of terms involving hydrogenic Sturmians and appropriate spherical harmonics coupled to total angular momentum J and parity P, we are able to diagonalize the two-center Hamiltonian to obtain the 1sσg, 2sσg, 2pσu, 2pπu, and 3dσg electronic energy curves. For 36 Sturmians in the wave function we get energy states that are accurate to six to nine digits for 0- 31.20.Ej
- 31.15.+q
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