Journal article
Ab initio prediction of the potential energy surface and vibration-rotation energy levels of BeH2
The Journal of chemical physics, Vol.125(4), pp.44306-44306
07/28/2006
Handle:
https://hdl.handle.net/2376/117568
PMID: 16942141
Abstract
The equilibrium structure and potential energy surface of beryllium dihydride BeH(2) in its ground electronic state have been determined from highly accurate ab initio calculations. The vibration-rotation energy levels of three isotopomers BeH(2), BeD(2), and BeHD were predicted using the variational method. The calculated spectroscopic constants are in remarkably good agreement with the existing experimental data (sub-cm(-1) accuracy) and should be useful in a further analysis of high-resolution vibration-rotation spectra of all three isotopomers.
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Details
- Title
- Ab initio prediction of the potential energy surface and vibration-rotation energy levels of BeH2
- Creators
- Jacek Koput - Department of Chemistry, Adam Mickiewicz University, 60-780 Poznań, Poland. koput@amu.edu.plKirk A Peterson
- Publication Details
- The Journal of chemical physics, Vol.125(4), pp.44306-44306
- Academic Unit
- Chemistry, Department of
- Publisher
- United States
- Identifiers
- 99900548587001842
- Language
- English
- Resource Type
- Journal article