Single center method: A computational tool for ionization and electronic excitation studies of molecules
We discuss the recent progress in the development of the single center (SC) method for computation of highly-delocalized discrete and partial photoelectron wave continuous functions of molecules. Basic equations of the SC method are presented, and an efficient scheme for the numerical solution of a...
Saved in:
| Main Authors: | , , |
|---|---|
| Format: | Article (Journal) |
| Language: | English |
| Published: |
13 January 2011
|
| In: |
The journal of chemical physics
Year: 2011, Volume: 134, Issue: 2, Pages: 1-11 |
| ISSN: | 1089-7690 |
| DOI: | 10.1063/1.3526026 |
| Online Access: | Verlag, lizenzpflichtig, Volltext: https://doi.org/10.1063/1.3526026 Verlag, lizenzpflichtig, Volltext: https://aip.scitation.org/doi/10.1063/1.3526026 
|
| Author Notes: | Ph. V. Demekhin, A. Ehresmann, and V.L. Sukhorukov |
MARC
| LEADER | 00000caa a2200000 c 4500 | ||
|---|---|---|---|
| 001 | 1801142270 | ||
| 003 | DE-627 | ||
| 005 | 20230427140250.0 | ||
| 007 | cr uuu---uuuuu | ||
| 008 | 220506s2011 xx |||||o 00| ||eng c | ||
| 024 | 7 | |a 10.1063/1.3526026 |2 doi | |
| 035 | |a (DE-627)1801142270 | ||
| 035 | |a (DE-599)KXP1801142270 | ||
| 035 | |a (OCoLC)1341459212 | ||
| 040 | |a DE-627 |b ger |c DE-627 |e rda | ||
| 041 | |a eng | ||
| 084 | |a 30 |2 sdnb | ||
| 100 | 1 | |a Demekhin, Philipp V. |e VerfasserIn |0 (DE-588)1164259822 |0 (DE-627)1029069840 |0 (DE-576)508479908 |4 aut | |
| 245 | 1 | 0 | |a Single center method |b A computational tool for ionization and electronic excitation studies of molecules |c Ph. V. Demekhin, A. Ehresmann, and V.L. Sukhorukov |
| 264 | 1 | |c 13 January 2011 | |
| 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 06.05.2022 | ||
| 520 | |a We discuss the recent progress in the development of the single center (SC) method for computation of highly-delocalized discrete and partial photoelectron wave continuous functions of molecules. Basic equations of the SC method are presented, and an efficient scheme for the numerical solution of a system of coupled Hartree-Fock equations for a photoelectron is described. Several illustrative applications of the method to photoionization and electronic excitation processes in diatomic molecules are considered. Thereby, we demonstrate its potential for theoretically studying angularly resolved molecular photoionization processes. | ||
| 700 | 1 | |a Ehresmann, A. |e VerfasserIn |4 aut | |
| 700 | 1 | |a Sukhorukov, V. L. |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 134(2011), 2, Artikel-ID 024113, 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 Single center method A computational tool for ionization and electronic excitation studies of molecules |
| 773 | 1 | 8 | |g volume:134 |g year:2011 |g number:2 |g elocationid:024113 |g pages:1-11 |g extent:11 |a Single center method A computational tool for ionization and electronic excitation studies of molecules |
| 856 | 4 | 0 | |u https://doi.org/10.1063/1.3526026 |x Verlag |x Resolving-System |z lizenzpflichtig |3 Volltext |
| 856 | 4 | 0 | |u https://aip.scitation.org/doi/10.1063/1.3526026 |x Verlag |z lizenzpflichtig |3 Volltext |
| 951 | |a AR | ||
| 992 | |a 20220506 | ||
| 993 | |a Article | ||
| 994 | |a 2011 | ||
| 998 | |g 1164259822 |a Demekhin, Philipp V. |m 1164259822:Demekhin, Philipp V. |d 120000 |d 120300 |e 120000PD1164259822 |e 120300PD1164259822 |k 0/120000/ |k 1/120000/120300/ |p 1 |x j | ||
| 999 | |a KXP-PPN1801142270 |e 4129993011 | ||
| BIB | |a Y | ||
| SER | |a journal | ||
| JSO | |a {"person":[{"display":"Demekhin, Philipp V.","roleDisplay":"VerfasserIn","role":"aut","family":"Demekhin","given":"Philipp V."},{"given":"A.","family":"Ehresmann","role":"aut","display":"Ehresmann, A.","roleDisplay":"VerfasserIn"},{"family":"Sukhorukov","given":"V. L.","display":"Sukhorukov, V. L.","roleDisplay":"VerfasserIn","role":"aut"}],"title":[{"title_sort":"Single center method","title":"Single center method","subtitle":"A computational tool for ionization and electronic excitation studies of molecules"}],"language":["eng"],"recId":"1801142270","type":{"media":"Online-Ressource","bibl":"article-journal"},"note":["Gesehen am 06.05.2022"],"name":{"displayForm":["Ph. V. Demekhin, A. Ehresmann, and V.L. Sukhorukov"]},"id":{"eki":["1801142270"],"doi":["10.1063/1.3526026"]},"origin":[{"dateIssuedKey":"2011","dateIssuedDisp":"13 January 2011"}],"relHost":[{"id":{"issn":["1089-7690"],"eki":["268760675"],"zdb":["1473050-9"]},"origin":[{"dateIssuedKey":"1933","publisher":"American Institute of Physics","dateIssuedDisp":"1933-","publisherPlace":"Melville, NY"}],"name":{"displayForm":["American Institute of Physics"]},"physDesc":[{"extent":"Online-Ressource"}],"title":[{"title_sort":"journal of chemical physics","subtitle":"bridges a gap between journals of physics and journals of chemistry","title":"The journal of chemical physics"}],"part":{"text":"134(2011), 2, Artikel-ID 024113, Seite 1-11","volume":"134","extent":"11","year":"2011","pages":"1-11","issue":"2"},"pubHistory":["1.1933 -"],"language":["eng"],"recId":"268760675","disp":"Single center method A computational tool for ionization and electronic excitation studies of moleculesThe journal of chemical physics","note":["Gesehen am 16.06.2023"],"type":{"media":"Online-Ressource","bibl":"periodical"}}],"physDesc":[{"extent":"11 S."}]} | ||
| SRT | |a DEMEKHINPHSINGLECENT1320 | ||