Abstract
Potential energy curves for the X1∑+ ground states of the molecular ions NeH+ and ArH+ have been obtained from ab initio calculations in which large basis sets were used. Electron correlation was taken into account by the configuration interaction, MP2 and coupled-cluster methods. In order to get satisfactory agreement with experimental spectroscopic data it was found to be important to employ a size-consistent method for the treatment of electron correlation and to include a correction for the basis set superposition error. In the best calculations, transition wavenumbers are obtained within 0·3% of the experimental values.
Original language | English |
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Pages (from-to) | 279-290 |
Number of pages | 12 |
Journal | Molecular Physics |
Volume | 77 |
Issue number | 2 |
DOIs | |
Publication status | Published - 10 Oct 1992 |
Externally published | Yes |