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

Ugandi, Mihkel; Fdez. Galván, Ignacio; Widmark, Per Olof LU and Lindh, Roland LU (2018) In International Journal of Quantum Chemistry 118(21).
Abstract

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... (More)

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.

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Please use this url to cite or link to this publication:
author
organization
publishing date
type
Contribution to journal
publication status
published
subject
keywords
CASSCF, muonic basis sets, nuclear charge distribution, quantum chemistry, X-ray spectroscopy
in
International Journal of Quantum Chemistry
volume
118
issue
21
publisher
John Wiley & Sons
external identifiers
  • scopus:85053372200
ISSN
0020-7608
DOI
10.1002/qua.25755
language
English
LU publication?
yes
id
1436ef20-7b4d-44e0-8dee-db728306027d
date added to LUP
2018-10-24 08:37:33
date last changed
2019-03-10 04:50:22
@article{1436ef20-7b4d-44e0-8dee-db728306027d,
  abstract     = {<p>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.</p>},
  articleno    = {e25755},
  author       = {Ugandi, Mihkel and Fdez. Galván, Ignacio and Widmark, Per Olof and Lindh, Roland},
  issn         = {0020-7608},
  keyword      = {CASSCF,muonic basis sets,nuclear charge distribution,quantum chemistry,X-ray spectroscopy},
  language     = {eng},
  month        = {09},
  number       = {21},
  publisher    = {John Wiley & Sons},
  series       = {International Journal of Quantum Chemistry},
  title        = {Uncontracted basis sets for ab initio calculations of muonic atoms and molecules},
  url          = {http://dx.doi.org/10.1002/qua.25755},
  volume       = {118},
  year         = {2018},
}