Cover Image

Assessment of TD-DFT- and TD-HF-based approaches for the prediction of exciton coupling parameters, potential energy curves, and electronic characters of electronically excited aggregates

The reliability of linear response approaches such as time-dependent Hartree-Fock (TD-HF) and time-dependent density functional theory (TD-DFT) for the prediction of the excited state properties of 3,4;9,10-tetracarboxylic-perylene-bisimide (PBI) aggregates is investigated. A dimer model of PBI is i...

Full description

Saved in:
Bibliographic Details
Main Authors: Liu, Wenlan (Author) , Dreuw, Andreas (Author)
Format: Article (Journal)
Language:English
Published: 11 April 2011
In: Journal of computational chemistry
Year: 2011, Volume: 32, Issue: 9, Pages: 1971-1981
ISSN:1096-987X
DOI:10.1002/jcc.21781
Online Access:Verlag, Volltext: http://dx.doi.org/10.1002/jcc.21781
Verlag, Volltext: http://onlinelibrary.wiley.com/doi/10.1002/jcc.21781/abstract
Get full text
Author Notes:Wenlan Liu, Volker Settels, Philipp H.P. Harbach, Andreas Dreuw, Reinhold F. Fink, Bernd Engels

MARC

LEADER 00000caa a2200000 c 4500
001 1566478227
003 DE-627
005 20230426064433.0
007 cr uuu---uuuuu
008 171218s2011 xx |||||o 00| ||eng c
024 7 |a 10.1002/jcc.21781  |2 doi 
035 |a (DE-627)1566478227 
035 |a (DE-576)496478222 
035 |a (DE-599)BSZ496478222 
035 |a (OCoLC)1340983623 
040 |a DE-627  |b ger  |c DE-627  |e rda 
041 |a eng 
084 |a 30  |2 sdnb 
100 1 |a Liu, Wenlan  |e VerfasserIn  |0 (DE-588)1011399733  |0 (DE-627)658468480  |0 (DE-576)343137496  |4 aut 
245 1 0 |a Assessment of TD-DFT- and TD-HF-based approaches for the prediction of exciton coupling parameters, potential energy curves, and electronic characters of electronically excited aggregates  |c Wenlan Liu, Volker Settels, Philipp H.P. Harbach, Andreas Dreuw, Reinhold F. Fink, Bernd Engels 
264 1 |c 11 April 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 18.12.2017 
520 |a The reliability of linear response approaches such as time-dependent Hartree-Fock (TD-HF) and time-dependent density functional theory (TD-DFT) for the prediction of the excited state properties of 3,4;9,10-tetracarboxylic-perylene-bisimide (PBI) aggregates is investigated. A dimer model of PBI is investigated as a function of a torsional motion of the monomers, which was shown before to be an important intermolecular coordinate in these aggregates. 
650 4 |a charge-transfer state 
650 4 |a electronic-coupling matrix-element 
650 4 |a exciton energy transfer 
650 4 |a exciton trapping mechanism 
650 4 |a neutral excited state 
650 4 |a perylene bisimide 
650 4 |a SCS-CC2 
650 4 |a TD-DFT 
650 4 |a TD-HF 
700 1 |a Dreuw, Andreas  |d 1972-  |e VerfasserIn  |0 (DE-588)1060214598  |0 (DE-627)799305626  |0 (DE-576)416304974  |4 aut 
773 0 8 |i Enthalten in  |t Journal of computational chemistry  |d New York, NY [u.a.] : Wiley, 1980  |g 32(2011), 9, Seite 1971-1981  |h Online-Ressource  |w (DE-627)271177705  |w (DE-600)1479181-X  |w (DE-576)078590248  |x 1096-987X  |7 nnas  |a Assessment of TD-DFT- and TD-HF-based approaches for the prediction of exciton coupling parameters, potential energy curves, and electronic characters of electronically excited aggregates 
773 1 8 |g volume:32  |g year:2011  |g number:9  |g pages:1971-1981  |g extent:11  |a Assessment of TD-DFT- and TD-HF-based approaches for the prediction of exciton coupling parameters, potential energy curves, and electronic characters of electronically excited aggregates 
856 4 0 |u http://dx.doi.org/10.1002/jcc.21781  |x Verlag  |x Resolving-System  |3 Volltext 
856 4 0 |u http://onlinelibrary.wiley.com/doi/10.1002/jcc.21781/abstract  |x Verlag  |3 Volltext 
951 |a AR 
992 |a 20171218 
993 |a Article 
994 |a 2011 
998 |g 1060214598  |a Dreuw, Andreas  |m 1060214598:Dreuw, Andreas  |p 4 
999 |a KXP-PPN1566478227  |e 299013137X 
BIB |a Y 
SER |a journal 
JSO |a {"person":[{"given":"Wenlan","display":"Liu, Wenlan","role":"aut","family":"Liu"},{"display":"Dreuw, Andreas","given":"Andreas","family":"Dreuw","role":"aut"}],"recId":"1566478227","note":["Gesehen am 18.12.2017"],"language":["eng"],"name":{"displayForm":["Wenlan Liu, Volker Settels, Philipp H.P. Harbach, Andreas Dreuw, Reinhold F. Fink, Bernd Engels"]},"relHost":[{"recId":"271177705","origin":[{"dateIssuedKey":"1980","publisherPlace":"New York, NY [u.a.]","publisher":"Wiley","dateIssuedDisp":"1980-"}],"id":{"doi":["10.1002/(ISSN)1096-987X"],"zdb":["1479181-X"],"eki":["271177705"],"issn":["1096-987X"]},"physDesc":[{"extent":"Online-Ressource"}],"title":[{"title_sort":"Journal of computational chemistry","title":"Journal of computational chemistry"}],"pubHistory":["1.1980 -"],"note":["Gesehen am 24.02.05"],"part":{"year":"2011","volume":"32","text":"32(2011), 9, Seite 1971-1981","issue":"9","extent":"11","pages":"1971-1981"},"language":["eng"],"disp":"Assessment of TD-DFT- and TD-HF-based approaches for the prediction of exciton coupling parameters, potential energy curves, and electronic characters of electronically excited aggregatesJournal of computational chemistry","type":{"bibl":"periodical","media":"Online-Ressource"}}],"origin":[{"dateIssuedKey":"2011","dateIssuedDisp":"11 April 2011"}],"type":{"bibl":"article-journal","media":"Online-Ressource"},"title":[{"title":"Assessment of TD-DFT- and TD-HF-based approaches for the prediction of exciton coupling parameters, potential energy curves, and electronic characters of electronically excited aggregates","title_sort":"Assessment of TD-DFT- and TD-HF-based approaches for the prediction of exciton coupling parameters, potential energy curves, and electronic characters of electronically excited aggregates"}],"id":{"doi":["10.1002/jcc.21781"],"eki":["1566478227"]},"physDesc":[{"extent":"11 S."}]} 
SRT |a LIUWENLANDASSESSMENT1120 

Similar Items