Multi-configuration electron-nuclear dynamics: an open-shell approach
The multi-configuration electron-nuclear dynamics for open shell systems with a spin-unrestricted formalism is described. The mean fields are evaluated using second-order reduced density matrices for electronic and nuclear degrees of freedom. Applications to light-element diatomics including equilib...
Gespeichert in:
| Hauptverfasser: | , , , |
|---|---|
| Dokumenttyp: | Article (Journal) |
| Sprache: | Englisch |
| Veröffentlicht: |
15 October 2021
|
| In: |
The journal of chemical physics
Year: 2021, Jahrgang: 155, Heft: 15, Pages: 1-11 |
| ISSN: | 1089-7690 |
| DOI: | 10.1063/5.0063478 |
| Online-Zugang: | Verlag, lizenzpflichtig, Volltext: https://doi.org/10.1063/5.0063478 Verlag, lizenzpflichtig, Volltext: https://aip.scitation.org/doi/10.1063/5.0063478 
|
| Verfasserangaben: | Cong Wang, Inga S. Ulusoy, Lucas E. Aebersold, and Angela K. Wilson |
MARC
| LEADER | 00000caa a2200000 c 4500 | ||
|---|---|---|---|
| 001 | 1779233906 | ||
| 003 | DE-627 | ||
| 005 | 20230426132931.0 | ||
| 007 | cr uuu---uuuuu | ||
| 008 | 211126s2021 xx |||||o 00| ||eng c | ||
| 024 | 7 | |a 10.1063/5.0063478 |2 doi | |
| 035 | |a (DE-627)1779233906 | ||
| 035 | |a (DE-599)KXP1779233906 | ||
| 035 | |a (OCoLC)1341430883 | ||
| 040 | |a DE-627 |b ger |c DE-627 |e rda | ||
| 041 | |a eng | ||
| 084 | |a 30 |2 sdnb | ||
| 100 | 1 | |a Wang, Cong |e VerfasserIn |0 (DE-588)1246529769 |0 (DE-627)1779200595 |4 aut | |
| 245 | 1 | 0 | |a Multi-configuration electron-nuclear dynamics |b an open-shell approach |c Cong Wang, Inga S. Ulusoy, Lucas E. Aebersold, and Angela K. Wilson |
| 264 | 1 | |c 15 October 2021 | |
| 300 | |a 11 | ||
| 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 26.11.2021 | ||
| 520 | |a The multi-configuration electron-nuclear dynamics for open shell systems with a spin-unrestricted formalism is described. The mean fields are evaluated using second-order reduced density matrices for electronic and nuclear degrees of freedom. Applications to light-element diatomics including equilibrium geometries, electronic energies, dipole moments, and absorption spectra are presented. The von Neumann entropies for different spin states of a LiH molecule are compared. | ||
| 700 | 1 | |a Ulusoy, Inga |e VerfasserIn |0 (DE-588)141635592 |0 (DE-627)704029170 |0 (DE-576)325382808 |4 aut | |
| 700 | 1 | |a Aebersold, Lucas E. |e VerfasserIn |0 (DE-588)1208925784 |0 (DE-627)1696048575 |4 aut | |
| 700 | 1 | |a Wilson, Angela K. |e VerfasserIn |4 aut | |
| 773 | 0 | 8 | |i Enthalten in |t The journal of chemical physics |d Melville, NY : American Institute of Physics, 1933 |g 155(2021), 15, Artikel-ID 154103, Seite 1-11 |h Online-Ressource |w (DE-627)268760675 |w (DE-600)1473050-9 |w (DE-576)077610261 |x 1089-7690 |7 nnas |a Multi-configuration electron-nuclear dynamics an open-shell approach |
| 773 | 1 | 8 | |g volume:155 |g year:2021 |g number:15 |g elocationid:154103 |g pages:1-11 |g extent:11 |a Multi-configuration electron-nuclear dynamics an open-shell approach |
| 856 | 4 | 0 | |u https://doi.org/10.1063/5.0063478 |x Verlag |x Resolving-System |z lizenzpflichtig |3 Volltext |
| 856 | 4 | 0 | |u https://aip.scitation.org/doi/10.1063/5.0063478 |x Verlag |z lizenzpflichtig |3 Volltext |
| 951 | |a AR | ||
| 992 | |a 20211126 | ||
| 993 | |a Article | ||
| 994 | |a 2021 | ||
| 998 | |g 141635592 |a Ulusoy, Inga |m 141635592:Ulusoy, Inga |d 700000 |d 708000 |e 700000PU141635592 |e 708000PU141635592 |k 0/700000/ |k 1/700000/708000/ |p 2 | ||
| 999 | |a KXP-PPN1779233906 |e 4007924775 | ||
| BIB | |a Y | ||
| SER | |a journal | ||
| JSO | |a {"name":{"displayForm":["Cong Wang, Inga S. Ulusoy, Lucas E. Aebersold, and Angela K. Wilson"]},"origin":[{"dateIssuedDisp":"15 October 2021","dateIssuedKey":"2021"}],"id":{"doi":["10.1063/5.0063478"],"eki":["1779233906"]},"physDesc":[{"extent":"11 S."}],"relHost":[{"physDesc":[{"extent":"Online-Ressource"}],"origin":[{"dateIssuedKey":"1933","publisher":"American Institute of Physics","dateIssuedDisp":"1933-","publisherPlace":"Melville, NY"}],"id":{"issn":["1089-7690"],"zdb":["1473050-9"],"eki":["268760675"]},"name":{"displayForm":["American Institute of Physics"]},"pubHistory":["1.1933 -"],"part":{"pages":"1-11","issue":"15","year":"2021","extent":"11","text":"155(2021), 15, Artikel-ID 154103, Seite 1-11","volume":"155"},"note":["Gesehen am 16.06.2023"],"type":{"bibl":"periodical","media":"Online-Ressource"},"disp":"Multi-configuration electron-nuclear dynamics an open-shell approachThe journal of chemical physics","language":["eng"],"recId":"268760675","title":[{"title":"The journal of chemical physics","subtitle":"bridges a gap between journals of physics and journals of chemistry","title_sort":"journal of chemical physics"}]}],"person":[{"family":"Wang","given":"Cong","display":"Wang, Cong","roleDisplay":"VerfasserIn","role":"aut"},{"role":"aut","display":"Ulusoy, Inga","roleDisplay":"VerfasserIn","given":"Inga","family":"Ulusoy"},{"display":"Aebersold, Lucas E.","roleDisplay":"VerfasserIn","role":"aut","family":"Aebersold","given":"Lucas E."},{"family":"Wilson","given":"Angela K.","roleDisplay":"VerfasserIn","display":"Wilson, Angela K.","role":"aut"}],"title":[{"title":"Multi-configuration electron-nuclear dynamics","subtitle":"an open-shell approach","title_sort":"Multi-configuration electron-nuclear dynamics"}],"type":{"media":"Online-Ressource","bibl":"article-journal"},"note":["Gesehen am 26.11.2021"],"recId":"1779233906","language":["eng"]} | ||
| SRT | |a WANGCONGULMULTICONFI1520 | ||