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Uncontracted basis sets for ab initio calculations of muonic atoms and molecules
Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Theoretical Chemistry.ORCID iD: 0000-0002-0684-7689
2018 (English)In: International Journal of Quantum Chemistry, ISSN 0020-7608, E-ISSN 1097-461X, E-ISSN 1097-461X, Vol. 118, no 21, article id e25755Article in journal (Refereed) Published
Abstract [en]

n 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.

Place, publisher, year, edition, pages
2018. Vol. 118, no 21, article id e25755
National Category
Theoretical Chemistry
Identifiers
URN: urn:nbn:se:uu:diva-369734DOI: 10.1002/qua.25755OAI: oai:DiVA.org:uu-369734DiVA, id: diva2:1271297
Funder
Swedish Research Council, 2016‐03398Available from: 2018-12-17 Created: 2018-12-17 Last updated: 2019-02-20Bibliographically approved

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Fernández Galván, Ignacio

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