Uncontracted basis sets for ab initio calculations of muonic atoms and molecules

Mihkel Ugandi, Ignacio Fdez. Galván, Per Olof Widmark, Roland Lindh

Research output: Contribution to journalArticlepeer-review


In this work, we investigated muonic atoms and molecules from a quantum chemist's viewpoint by incorporating muons in the CASSCF model. With the aim of predicting muonic X-ray energies, primitive muonic basis sets were developed for a selection of elements. The basis sets were then used in CASSCF calculations of various atoms and molecules to calculate muonic excited states. We described the influence of nuclear charge distribution in predicting muonic X-ray energies. Effects of the electronic wave function on the muonic X-ray energies were also examined. We have computationally demonstrated how the muon can act as a probe for the nuclear charge distribution or electronic wave function by considering lower or higher muonic excited states, respectively.

Original languageEnglish
Article numbere25755
JournalInternational Journal of Quantum Chemistry
Issue number21
Early online date2018 Sept 4
Publication statusPublished - 2018

Subject classification (UKÄ)

  • Theoretical Chemistry

Free keywords

  • muonic basis sets
  • nuclear charge distribution
  • quantum chemistry
  • X-ray spectroscopy


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