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A global accurate double-many-body expansion potential-energy surface is reported for the electronic ground state of N2O. The new form is shown to accurately mimic the ab-initio points calculated at the multireference configuration interaction level using the aug-cc-pVTZ basis set and the full-valence-complete-active-space wave function as reference. To improve the calculated raw energies, they have been extrapolated to the completed basis set limit and most importantly to the full configuration-interaction limit by correcting semiempirically the calculated dynamical correlation with the double-many-body expansion-scaled external correlation method. The topographical features of the novel potential-energy surface were examined in detail and compared with those of other potential functions available in the literature. Good agreement with the experimental data is observed.
| Authors: | Jing Li; António J. C. Varandas | |
| Journal: | Journal of Physical Chemistry A | |
| Year: | 2012 | |
| DOI: | 10.1021/jp302173h | |
| Publication date: | 27-04-2012 |
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