Volume 76, Number 5, December 2006
|Page(s)||808 - 814|
|Section||Atomic and molecular physics|
|Published online||20 October 2006|
Counterintuitive effects of the electron correlation in the first-excited state of the hydrogen molecule
Kimika Fakultatea, Euskal Herriko Unibertsitatea and Donostia International Physics Center - P.K. 1072, 20080 Donostia, Euskadi, Spain
2 School of Science, Huzhou University - 313000 Huzhou, PRC
Accepted: 29 September 2006
The first-excited 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 configuration. Our results suggest that it rather arises from the combination of the and configurations, which leads to the formation of an instant ionic pair, , with the unshared electron pair resonating between the two hydrogen nuclei.
PACS: 31.25.Jf – Electron correlation calculations for atoms and ions: excited states / 31.10.+z – Theory of electronic structure, electronic transitions, and chemical binding / 31.15.Ar – Ab initio calculations
© EDP Sciences, 2006
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