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Issue 23, 2008
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The Σ states of the molecular hydrogen

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A class of doubly excited electronic states of the hydrogen molecule is reported. The states are of Σ symmetry and are located ca. 200 000 cm−1 above the ground state and about 75 000 cm−1 above the ionization threshold. The electronic wave functions employed to described these states have been expanded in the basis of exponentially correlated Gaussian (ECG) functions with the nonlinear parameters variationally optimized. The lowest 3Σg and 1Σu states dissociate into hydrogen atoms in the n = 2 state, whereas the lowest 3Σu and 1Σg states have H(n = 2) and H(n = 3) as the dissociation products. All the four states are attractive and accommodate vibrational levels. The location of the vibrational energy levels has been determined by solving the radial Schrödinger equation within the Born–Oppenheimer approximation.

Graphical abstract: The Σ− states of the molecular hydrogen

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Article information

29 Feb 2008
02 Apr 2008
First published
08 May 2008

Phys. Chem. Chem. Phys., 2008,10, 3383-3389
Article type

The Σ states of the molecular hydrogen

J. Komasa, Phys. Chem. Chem. Phys., 2008, 10, 3383
DOI: 10.1039/B803548B

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