Cover Image

Conformational dependence of the UV absorption spectrum of CH3CH2CHOO following excitation to the B1A′ state: research paper

The spectroscopy and dynamics of the Criegee intermediate CH3CH2CHOO following UV excitation to the B state are studied theoretically. We compute separately the UV absorption spectra for the syn- and anti- conformers of CH3CH2CHOO, based on potential energy surfaces for the excited states obtained b...

Full description

Saved in:
Bibliographic Details
Main Authors: Nikoobakht, Behnam (Author) , Köppel, Horst (Author)
Format: Article (Journal)
Language:English
Published: 7 November 2023
In: Chemical physics letters
Year: 2023, Volume: 833, Pages: 1-9
DOI:10.1016/j.cplett.2023.140943
Online Access:Verlag, kostenfrei, Volltext: https://doi.org/10.1016/j.cplett.2023.140943
Verlag, kostenfrei, Volltext: https://www.sciencedirect.com/science/article/pii/S0009261423006486
Get full text
Author Notes:Behnam Nikoobakht, Horst Köppel

MARC

LEADER 00000caa a2200000 c 4500
001 1878446916
003 DE-627
005 20240307030833.0
007 cr uuu---uuuuu
008 240118s2023 xx |||||o 00| ||eng c
024 7 |a 10.1016/j.cplett.2023.140943  |2 doi 
035 |a (DE-627)1878446916 
035 |a (DE-599)KXP1878446916 
035 |a (OCoLC)1425207780 
040 |a DE-627  |b ger  |c DE-627  |e rda 
041 |a eng 
084 |a 30  |2 sdnb 
100 1 |a Nikoobakht, Behnam  |e VerfasserIn  |0 (DE-588)142038407  |0 (DE-627)633510025  |0 (DE-576)326762094  |4 aut 
245 1 0 |a Conformational dependence of the UV absorption spectrum of CH3CH2CHOO following excitation to the B1A′ state  |b research paper  |c Behnam Nikoobakht, Horst Köppel 
264 1 |c 7 November 2023 
300 |b Illustrationen 
300 |a 9 
336 |a Text  |b txt  |2 rdacontent 
337 |a Computermedien  |b c  |2 rdamedia 
338 |a Online-Ressource  |b cr  |2 rdacarrier 
500 |a Artikelversion: 08. November 2023 
500 |a Gesehen am 18.01.2024 
520 |a The spectroscopy and dynamics of the Criegee intermediate CH3CH2CHOO following UV excitation to the B state are studied theoretically. We compute separately the UV absorption spectra for the syn- and anti- conformers of CH3CH2CHOO, based on potential energy surfaces for the excited states obtained by using multireference electronic wave function and a quantum dynamical approach for the nuclear motion. Our calculation shows a clear separation between the spectra of the two conformers as observed experimentally for the other Criegee intermediate, i.e., syn- and anti- CH3CHOO. Two interacting electronic states and three nuclear degrees of freedom (OO and CO stretching modes as well as COO bending modes) are considered in the dynamical treatment. The role of vibronic coupling and conformational dependence of the cumulative spectrum are investigated in more detail. 
650 4 |a Criegee intermediate 
650 4 |a Multireference method 
650 4 |a Nuclear quantum dynamics 
650 4 |a Potential energy surfaces 
650 4 |a Wave packet propagation 
700 1 |a Köppel, Horst  |e VerfasserIn  |0 (DE-588)1058122266  |0 (DE-627)796423849  |0 (DE-576)167468774  |4 aut 
773 0 8 |i Enthalten in  |t Chemical physics letters  |d Amsterdam [u.a.] : Elsevier, 1967  |g 833(2023), Artikel-ID 140943, Seite 1-9  |h Online-Ressource  |w (DE-627)265783704  |w (DE-600)1466293-0  |w (DE-576)074890905  |7 nnas  |a Conformational dependence of the UV absorption spectrum of CH3CH2CHOO following excitation to the B1A′ state research paper 
773 1 8 |g volume:833  |g year:2023  |g elocationid:140943  |g pages:1-9  |g extent:9  |a Conformational dependence of the UV absorption spectrum of CH3CH2CHOO following excitation to the B1A′ state research paper 
856 4 0 |u https://doi.org/10.1016/j.cplett.2023.140943  |x Verlag  |x Resolving-System  |z kostenfrei  |3 Volltext 
856 4 0 |u https://www.sciencedirect.com/science/article/pii/S0009261423006486  |x Verlag  |z kostenfrei  |3 Volltext 
951 |a AR 
992 |a 20240118 
993 |a Article 
994 |a 2023 
998 |g 1058122266  |a Köppel, Horst  |m 1058122266:Köppel, Horst  |d 120000  |d 120300  |e 120000PK1058122266  |e 120300PK1058122266  |k 0/120000/  |k 1/120000/120300/  |p 2  |y j 
998 |g 142038407  |a Nikoobakht, Behnam  |m 142038407:Nikoobakht, Behnam  |d 120000  |d 120300  |e 120000PN142038407  |e 120300PN142038407  |k 0/120000/  |k 1/120000/120300/  |p 1  |x j 
999 |a KXP-PPN1878446916  |e 4461014991 
BIB |a Y 
SER |a journal 
JSO |a {"id":{"doi":["10.1016/j.cplett.2023.140943"],"eki":["1878446916"]},"title":[{"title_sort":"Conformational dependence of the UV absorption spectrum of CH3CH2CHOO following excitation to the B1A′ state","title":"Conformational dependence of the UV absorption spectrum of CH3CH2CHOO following excitation to the B1A′ state","subtitle":"research paper"}],"recId":"1878446916","note":["Artikelversion: 08. November 2023","Gesehen am 18.01.2024"],"language":["eng"],"type":{"media":"Online-Ressource","bibl":"article-journal"},"origin":[{"dateIssuedKey":"2023","dateIssuedDisp":"7 November 2023"}],"person":[{"given":"Behnam","role":"aut","display":"Nikoobakht, Behnam","roleDisplay":"VerfasserIn","family":"Nikoobakht"},{"family":"Köppel","roleDisplay":"VerfasserIn","given":"Horst","role":"aut","display":"Köppel, Horst"}],"name":{"displayForm":["Behnam Nikoobakht, Horst Köppel"]},"physDesc":[{"noteIll":"Illustrationen","extent":"9 S."}],"relHost":[{"recId":"265783704","pubHistory":["1.1967/68 - 517.2011; Vol. 518.2011-"],"type":{"media":"Online-Ressource","bibl":"periodical"},"origin":[{"publisherPlace":"Amsterdam [u.a.] ; Amsterdam","dateIssuedKey":"1967","dateIssuedDisp":"1967-","publisher":"Elsevier ; North-Holland Publ. Co."}],"language":["eng"],"physDesc":[{"extent":"Online-Ressource"}],"part":{"text":"833(2023), Artikel-ID 140943, Seite 1-9","volume":"833","year":"2023","extent":"9","pages":"1-9"},"disp":"Conformational dependence of the UV absorption spectrum of CH3CH2CHOO following excitation to the B1A′ state research paperChemical physics letters","note":["Gesehen am 11.02.13"],"title":[{"title":"Chemical physics letters","title_sort":"Chemical physics letters"}],"id":{"eki":["265783704"],"zdb":["1466293-0"]}}]} 
SRT |a NIKOOBAKHTCONFORMATI7202 

Similar Items