Calculation of the lowest electronic excitations of the alkaline earth metals using the relativistic polarization propagator
In this work we use the recently implemented four-component polarization propagator for accurate single excitation calculations of alkaline earth metals and compare our results to experimental data. Various approximations to the Dirac-Coulomb Hamiltonian are additionally tested. In Ca spin-orbit cou...
Gespeichert in:
| Hauptverfasser: | , |
|---|---|
| Dokumenttyp: | Article (Journal) |
| Sprache: | Englisch |
| Veröffentlicht: |
15 April 2015
|
| In: |
Chemical physics
Year: 2015, Jahrgang: 455, Pages: 7-16 |
| DOI: | 10.1016/j.chemphys.2015.03.014 |
| Online-Zugang: | Verlag, lizenzpflichtig, Volltext: https://doi.org/10.1016/j.chemphys.2015.03.014 Verlag, lizenzpflichtig, Volltext: http://www.sciencedirect.com/science/article/pii/S0301010415000968 
|
| Verfasserangaben: | Sven Brandt, Markus Pernpointner |
MARC
| LEADER | 00000caa a2200000 c 4500 | ||
|---|---|---|---|
| 001 | 1698905750 | ||
| 003 | DE-627 | ||
| 005 | 20230427031945.0 | ||
| 007 | cr uuu---uuuuu | ||
| 008 | 200527s2015 xx |||||o 00| ||eng c | ||
| 024 | 7 | |a 10.1016/j.chemphys.2015.03.014 |2 doi | |
| 035 | |a (DE-627)1698905750 | ||
| 035 | |a (DE-599)KXP1698905750 | ||
| 035 | |a (OCoLC)1341326680 | ||
| 040 | |a DE-627 |b ger |c DE-627 |e rda | ||
| 041 | |a eng | ||
| 084 | |a 30 |2 sdnb | ||
| 100 | 1 | |a Brandt, Sven |e VerfasserIn |0 (DE-588)1211044475 |0 (DE-627)1698906188 |4 aut | |
| 245 | 1 | 0 | |a Calculation of the lowest electronic excitations of the alkaline earth metals using the relativistic polarization propagator |c Sven Brandt, Markus Pernpointner |
| 264 | 1 | |c 15 April 2015 | |
| 300 | |a 10 | ||
| 336 | |a Text |b txt |2 rdacontent | ||
| 337 | |a Computermedien |b c |2 rdamedia | ||
| 338 | |a Online-Ressource |b cr |2 rdacarrier | ||
| 500 | |a Gesehen am 27.05.2020 | ||
| 520 | |a In this work we use the recently implemented four-component polarization propagator for accurate single excitation calculations of alkaline earth metals and compare our results to experimental data. Various approximations to the Dirac-Coulomb Hamiltonian are additionally tested. In Ca spin-orbit coupling already leads to noticeable zero field splitting, which gradually increases for the heavier homologs finally invalidating the singlet and triplet state characterizations. For all systems we observe a very good agreement with experimental transition energies in the considered energy range. For Sr, Ba and Ra non-relativistic approaches already exhibit unacceptable deviations in the reproduction of transition energies and spectral structure. The obtained excited final states are analyzed in terms of atomic donor and acceptor orbital contributions. Our results stress the necessity to use relativistic implementations of the polarization propagator for an accurate description of both electron correlation and relativistic effects contributing to excitation spectra of heavy systems. | ||
| 650 | 4 | |a Alkaline earth metals | |
| 650 | 4 | |a Excitation spectra | |
| 650 | 4 | |a Four-component calculations | |
| 650 | 4 | |a Relativistic propagators | |
| 650 | 4 | |a Spin-orbit coupling | |
| 700 | 1 | |a Pernpointner, Markus |e VerfasserIn |0 (DE-588)1025310640 |0 (DE-627)722027036 |0 (DE-576)175257906 |4 aut | |
| 773 | 0 | 8 | |i Enthalten in |t Chemical physics |d Amsterdam [u.a.] : Elsevier Science, 1973 |g 455(2015), Seite 7-16 |h Online-Ressource |w (DE-627)306717867 |w (DE-600)1501546-4 |w (DE-576)09408551X |7 nnas |a Calculation of the lowest electronic excitations of the alkaline earth metals using the relativistic polarization propagator |
| 773 | 1 | 8 | |g volume:455 |g year:2015 |g pages:7-16 |g extent:10 |a Calculation of the lowest electronic excitations of the alkaline earth metals using the relativistic polarization propagator |
| 856 | 4 | 0 | |u https://doi.org/10.1016/j.chemphys.2015.03.014 |x Verlag |x Resolving-System |z lizenzpflichtig |3 Volltext |
| 856 | 4 | 0 | |u http://www.sciencedirect.com/science/article/pii/S0301010415000968 |x Verlag |z lizenzpflichtig |3 Volltext |
| 951 | |a AR | ||
| 992 | |a 20200527 | ||
| 993 | |a Article | ||
| 994 | |a 2015 | ||
| 998 | |g 1025310640 |a Pernpointner, Markus |m 1025310640:Pernpointner, Markus |d 120000 |d 120300 |e 120000PP1025310640 |e 120300PP1025310640 |k 0/120000/ |k 1/120000/120300/ |p 2 |y j | ||
| 998 | |g 1211044475 |a Brandt, Sven |m 1211044475:Brandt, Sven |p 1 |x j | ||
| 999 | |a KXP-PPN1698905750 |e 3671783540 | ||
| BIB | |a Y | ||
| SER | |a journal | ||
| JSO | |a {"note":["Gesehen am 27.05.2020"],"type":{"bibl":"article-journal","media":"Online-Ressource"},"recId":"1698905750","language":["eng"],"title":[{"title_sort":"Calculation of the lowest electronic excitations of the alkaline earth metals using the relativistic polarization propagator","title":"Calculation of the lowest electronic excitations of the alkaline earth metals using the relativistic polarization propagator"}],"person":[{"given":"Sven","family":"Brandt","role":"aut","display":"Brandt, Sven","roleDisplay":"VerfasserIn"},{"role":"aut","roleDisplay":"VerfasserIn","display":"Pernpointner, Markus","given":"Markus","family":"Pernpointner"}],"physDesc":[{"extent":"10 S."}],"relHost":[{"origin":[{"publisherPlace":"Amsterdam [u.a.]","dateIssuedKey":"1973","publisher":"Elsevier Science","dateIssuedDisp":"1973-"}],"id":{"zdb":["1501546-4"],"eki":["306717867"]},"physDesc":[{"extent":"Online-Ressource"}],"title":[{"title":"Chemical physics","subtitle":"a journal devoted to experimental and theoretical research involving problems of both a chemical and physical nature","title_sort":"Chemical physics"}],"pubHistory":["1.1973 - 389.2011; Vol. 390.2011 -"],"part":{"extent":"10","volume":"455","text":"455(2015), Seite 7-16","pages":"7-16","year":"2015"},"type":{"bibl":"periodical","media":"Online-Ressource"},"disp":"Calculation of the lowest electronic excitations of the alkaline earth metals using the relativistic polarization propagatorChemical physics","note":["Gesehen am 14.02.06"],"language":["eng"],"recId":"306717867"}],"origin":[{"dateIssuedDisp":"15 April 2015","dateIssuedKey":"2015"}],"id":{"eki":["1698905750"],"doi":["10.1016/j.chemphys.2015.03.014"]},"name":{"displayForm":["Sven Brandt, Markus Pernpointner"]}} | ||
| SRT | |a BRANDTSVENCALCULATIO1520 | ||