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Uncertainty assessment of Rydberg and doubly-excited molecular states ab initio calculations using Quantum Defect Theory scaling laws

Authors :
M. Telmini
Ch Jungen
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