Publication: High precision variational calculations for H2+

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Title High precision variational calculations for H2+
Authors/Editors* M. M. Cassar, G. W. F. Drake
Where published* J. Phys. B: At. Mol. Opt. Phys.
How published* Journal
Year* 2004
Volume 37
Pages 2485 to 2492
A double basis set in Hylleraas coordinates is used to obtain improved variational upper bounds for the nonrelativistic energy of the 1 1S (v = 0, R = 0), 2 1S (v = 1, R = 0) and 2 3P (v = 0, R = 1) states of H+2. This method shows a remarkable convergence rate for relatively compact basis set expansions. A comparison with the most recent work is made. The accuracy of the wavefunctions is tested using the electron–proton Kato cusp condition.
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