Document Type

Article

Publication Date

2004

Publication Title

Journal of Physics B: Atomic, Molecular and Optical Physics

Volume

37

Issue

12

First Page

2485

Last Page

2492

Abstract

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 H2 +. 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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