Jian Wang et al 2006 Europhys. Lett. 76 808 doi:10.1209/epl/i2006-10335-x
Counterintuitive effects of the electron correlation in the first-excited 1Σ+g state of the hydrogen molecule
Jian Wang1,2, J. M. Mercero1, I. Silanes1 and J. M. Ugalde1
Show affiliationsThe first-excited 1Σg+ state of the hydrogen molecule has a potential energy curve with two minima, labeled as E and F, respectively. In the transition from the E minimum to the F minimum, the mean interelectronic distance decreases as the nuclear distance increases, which is in contrast to the behavior of the ground state. Previously the F minimum has been identified as arising from the (2pσu)2 configuration. Our results suggest that it rather arises from the combination of the (1sσg)2 and (1sσu)2 configurations, which leads to the formation of an instant ionic pair, H− + H+, with the unshared electron pair resonating between the two hydrogen nuclei.
- PACS
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31.15.vj Electron correlation calculations for atoms and ions: excited states
31.15.A- Ab initio calculations
31.10.+z Theory of electronic structure, electronic transitions, and chemical binding
- Subjects
- Dates
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Issue 5 (December 2006)
Received 16 August 2006, accepted for publication 29 September 2006, in final form 29 September 2006
Published 20 October 2006
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Counterintuitive effects of the electron correlation in the first-excited 1Σ+g state of the hydrogen molecule
Jian Wang et al 2006 Europhys. Lett. 76 808
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