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Uncertainty assessment of Rydberg and doubly-excited molecular states ab initio calculations using Quantum Defect Theory scaling laws
- Source :
- Journal of Physics: Conference Series. 1412:132051
- Publication Year :
- 2020
- Publisher :
- IOP Publishing, 2020.
-
Abstract
- Synopsis We discuss the accuracy of various published ab initio calculations of highly excited Born-Oppenheimer bound and doubly excited states in diatomic molecules. We show that some of these results appear questionable and in a few cases even clearly unreliable, a fact which may also affect the prediction of collision cross sections based on such data. Our analysis uses Quantum Defect Theory scaling laws and is supported by variational R-matrix calculations. Some simple recipes are discussed, which may help users of ab initio quantum chemistry packages to assess the quality of their results.
Details
- ISSN :
- 17426596 and 17426588
- Volume :
- 1412
- Database :
- OpenAIRE
- Journal :
- Journal of Physics: Conference Series
- Accession number :
- edsair.doi...........7e40fa4ed3991856b96247e9932aa1ab