Ab initio quantum dynamical study of the multi-state nonadiabatic photodissociation of pyrrole
There has been a substantial amount of theoretical investigations on the photodynamics of pyrrole, often relying on surface hopping techniques or, if fully quantal, confining the study to the lowest two or three singlet states. In this study we extend ab initio based quantum dynamical investigations...
Saved in:
| Main Authors: | , , , , , |
|---|---|
| Format: | Article (Journal) |
| Language: | English |
| Published: |
21 October 2011
|
| In: |
The journal of chemical physics
Year: 2011, Volume: 135, Issue: 15, Pages: 1-14 |
| ISSN: | 1089-7690 |
| DOI: | 10.1063/1.3651536 |
| Online Access: | Verlag, lizenzpflichtig, Volltext: https://doi.org/10.1063/1.3651536 Verlag, lizenzpflichtig, Volltext: https://aip.scitation.org/doi/10.1063/1.3651536 
|
| Author Notes: | S. Faraji, M. Vazdar, V. Sivaranjana Reddy, M. Eckert-Maksic, H. Lischka, and H. Köppel |
MARC
| LEADER | 00000caa a2200000 c 4500 | ||
|---|---|---|---|
| 001 | 1800760841 | ||
| 003 | DE-627 | ||
| 005 | 20220820174048.0 | ||
| 007 | cr uuu---uuuuu | ||
| 008 | 220503s2011 xx |||||o 00| ||eng c | ||
| 024 | 7 | |a 10.1063/1.3651536 |2 doi | |
| 035 | |a (DE-627)1800760841 | ||
| 035 | |a (DE-599)KXP1800760841 | ||
| 035 | |a (OCoLC)1341459543 | ||
| 040 | |a DE-627 |b ger |c DE-627 |e rda | ||
| 041 | |a eng | ||
| 084 | |a 29 |2 sdnb | ||
| 100 | 1 | |a Faraji, Shirin |d 1981- |e VerfasserIn |0 (DE-588)14362654X |0 (DE-627)704550512 |0 (DE-576)338050272 |4 aut | |
| 245 | 1 | 0 | |a Ab initio quantum dynamical study of the multi-state nonadiabatic photodissociation of pyrrole |c S. Faraji, M. Vazdar, V. Sivaranjana Reddy, M. Eckert-Maksic, H. Lischka, and H. Köppel |
| 264 | 1 | |c 21 October 2011 | |
| 300 | |a 14 | ||
| 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 03.05.2022 | ||
| 520 | |a There has been a substantial amount of theoretical investigations on the photodynamics of pyrrole, often relying on surface hopping techniques or, if fully quantal, confining the study to the lowest two or three singlet states. In this study we extend ab initio based quantum dynamical investigations to cover simultaneously the lowest five singlet states, two π − σ* and two π − π* excited states. The underlying potential energy surfaces are obtained from large-scale MRCI ab initio computations. These are used to extract linear and quadratic vibronic coupling constants employing the corresponding coupling models. For the - N-H - N-H - stretching mode Q24 an anharmonic treatment is necessary and also adopted. The results reveal a sub-picosecond internal conversion from the S4 (π − π*) state, corresponding to the strongly dipole-allowed transition, to the S1 and S2 (π − σ*) states and, hence, to the ground state of pyrrole. The significance of the various vibrational modes and coupling terms is assessed. Results are also presented for the dissociation probabilities on the three lowest electronic states. | ||
| 700 | 1 | |a Vazdar, M. |e VerfasserIn |4 aut | |
| 700 | 1 | |a Reddy, V. Sivaranjana |e VerfasserIn |4 aut | |
| 700 | 1 | |a Eckert-Maksic, M. |e VerfasserIn |4 aut | |
| 700 | 1 | |a Lischka, H. |e VerfasserIn |4 aut | |
| 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 The journal of chemical physics |d Melville, NY : American Institute of Physics, 1933 |g 135(2011), 15, Artikel-ID 154310, Seite 1-14 |h Online-Ressource |w (DE-627)268760675 |w (DE-600)1473050-9 |w (DE-576)077610261 |x 1089-7690 |7 nnas |a Ab initio quantum dynamical study of the multi-state nonadiabatic photodissociation of pyrrole |
| 773 | 1 | 8 | |g volume:135 |g year:2011 |g number:15 |g elocationid:154310 |g pages:1-14 |g extent:14 |a Ab initio quantum dynamical study of the multi-state nonadiabatic photodissociation of pyrrole |
| 856 | 4 | 0 | |u https://doi.org/10.1063/1.3651536 |x Verlag |x Resolving-System |z lizenzpflichtig |3 Volltext |
| 856 | 4 | 0 | |u https://aip.scitation.org/doi/10.1063/1.3651536 |x Verlag |z lizenzpflichtig |3 Volltext |
| 951 | |a AR | ||
| 992 | |a 20220503 | ||
| 993 | |a Article | ||
| 994 | |a 2011 | ||
| 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 6 |y j | ||
| 998 | |g 14362654X |a Faraji, Shirin |m 14362654X:Faraji, Shirin |d 700000 |d 708000 |e 700000PF14362654X |e 708000PF14362654X |k 0/700000/ |k 1/700000/708000/ |p 1 |x j | ||
| 999 | |a KXP-PPN1800760841 |e 4128568503 | ||
| BIB | |a Y | ||
| SER | |a journal | ||
| JSO | |a {"language":["eng"],"recId":"1800760841","note":["Gesehen am 03.05.2022"],"type":{"bibl":"article-journal","media":"Online-Ressource"},"title":[{"title_sort":"Ab initio quantum dynamical study of the multi-state nonadiabatic photodissociation of pyrrole","title":"Ab initio quantum dynamical study of the multi-state nonadiabatic photodissociation of pyrrole"}],"person":[{"roleDisplay":"VerfasserIn","display":"Faraji, Shirin","role":"aut","family":"Faraji","given":"Shirin"},{"display":"Vazdar, M.","roleDisplay":"VerfasserIn","role":"aut","family":"Vazdar","given":"M."},{"role":"aut","display":"Reddy, V. Sivaranjana","roleDisplay":"VerfasserIn","given":"V. Sivaranjana","family":"Reddy"},{"role":"aut","display":"Eckert-Maksic, M.","roleDisplay":"VerfasserIn","given":"M.","family":"Eckert-Maksic"},{"given":"H.","family":"Lischka","role":"aut","roleDisplay":"VerfasserIn","display":"Lischka, H."},{"display":"Köppel, Horst","roleDisplay":"VerfasserIn","role":"aut","family":"Köppel","given":"Horst"}],"relHost":[{"disp":"Ab initio quantum dynamical study of the multi-state nonadiabatic photodissociation of pyrroleThe journal of chemical physics","type":{"media":"Online-Ressource","bibl":"periodical"},"note":["Gesehen am 16.06.2023"],"language":["eng"],"recId":"268760675","pubHistory":["1.1933 -"],"part":{"volume":"135","text":"135(2011), 15, Artikel-ID 154310, Seite 1-14","extent":"14","year":"2011","issue":"15","pages":"1-14"},"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"}],"physDesc":[{"extent":"Online-Ressource"}],"name":{"displayForm":["American Institute of Physics"]},"origin":[{"dateIssuedKey":"1933","publisher":"American Institute of Physics","dateIssuedDisp":"1933-","publisherPlace":"Melville, NY"}],"id":{"eki":["268760675"],"zdb":["1473050-9"],"issn":["1089-7690"]}}],"physDesc":[{"extent":"14 S."}],"id":{"eki":["1800760841"],"doi":["10.1063/1.3651536"]},"origin":[{"dateIssuedDisp":"21 October 2011","dateIssuedKey":"2011"}],"name":{"displayForm":["S. Faraji, M. Vazdar, V. Sivaranjana Reddy, M. Eckert-Maksic, H. Lischka, and H. Köppel"]}} | ||
| SRT | |a FARAJISHIRABINITIOQU2120 | ||