| Issue |
Europhys. Lett.
Volume 76, Number 5, December 2006
|
|
|---|---|---|
| Page(s) | 808 - 814 | |
| Section | Atomic and molecular physics | |
| DOI | https://doi.org/10.1209/epl/i2006-10335-x | |
| Published online | 20 October 2006 | |
Counterintuitive effects of the electron correlation in the first-excited 
state of the hydrogen molecule
1
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
Received:
16
August
2006
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
Current usage metrics show cumulative count of Article Views (full-text article views including HTML views, PDF and ePub downloads, according to the available data) and Abstracts Views on Vision4Press platform.
Data correspond to usage on the plateform after 2015. The current usage metrics is available 48-96 hours after online publication and is updated daily on week days.
Initial download of the metrics may take a while.