Uncontracted basis sets for ab initio calculations of muonic atoms and molecules
(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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- author
- Ugandi, Mihkel ; Fdez. Galván, Ignacio ; Widmark, Per Olof LU and Lindh, Roland LU
- organization
- publishing date
- 2018-09-04
- 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
- article number
- e25755
- publisher
- John Wiley & Sons Inc.
- 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
- 2023-04-08 20:34:06
@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>}}, author = {{Ugandi, Mihkel and Fdez. Galván, Ignacio and Widmark, Per Olof and Lindh, Roland}}, issn = {{0020-7608}}, keywords = {{CASSCF; muonic basis sets; nuclear charge distribution; quantum chemistry; X-ray spectroscopy}}, language = {{eng}}, month = {{09}}, number = {{21}}, publisher = {{John Wiley & Sons Inc.}}, 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}}, doi = {{10.1002/qua.25755}}, volume = {{118}}, year = {{2018}}, }