Importance of the lowest-lying Π electronic state in the photodissociation dynamics of LiF
In addition to the well-known 1(1)Sigma(+) and 2(1)Sigma(+) electronic states which are nonadiabatically coupled and responsible for the ionic-covalent transition in lithium fluoride (LiF), the lowest-lying Pi state is included in the present dynamical treatment. Although this purely repulsive 1(1)P...
Elmentve itt :
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| Dokumentumtípus: | Cikk |
| Megjelent: |
2018
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| Sorozat: | CHEMICAL PHYSICS
515 |
| Tárgyszavak: | |
| doi: | 10.1016/j.chemphys.2018.05.002 |
| mtmt: | 30548515 |
| Online Access: | http://publicatio.bibl.u-szeged.hu/27752 |
| LEADER | 02043nab a2200265 i 4500 | ||
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| 001 | publ27752 | ||
| 005 | 20230629120014.0 | ||
| 008 | 230629s2018 hu o 0|| Angol d | ||
| 022 | |a 0301-0104 | ||
| 024 | 7 | |a 10.1016/j.chemphys.2018.05.002 |2 doi | |
| 024 | 7 | |a 30548515 |2 mtmt | |
| 040 | |a SZTE Publicatio Repozitórium |b hun | ||
| 041 | |a Angol | ||
| 100 | 1 | |a Tóth Attila | |
| 245 | 1 | 0 | |a Importance of the lowest-lying Π electronic state in the photodissociation dynamics of LiF |h [elektronikus dokumentum] / |c Tóth Attila |
| 260 | |c 2018 | ||
| 300 | |a 418-426 | ||
| 490 | 0 | |a CHEMICAL PHYSICS |v 515 | |
| 520 | 3 | |a In addition to the well-known 1(1)Sigma(+) and 2(1)Sigma(+) electronic states which are nonadiabatically coupled and responsible for the ionic-covalent transition in lithium fluoride (LiF), the lowest-lying Pi state is included in the present dynamical treatment. Although this purely repulsive 1(1)Pi state lies energetically close to the 2(1)Sigma(+) one and has a remarkable transition dipole moment with the 1(1)Sigma(+) ground electronic state in the Franck-Condon region, it is often excluded in studies on the photodissociation of LiF.Here we demonstrate the important role of 1(1)Pi by comparing two-state (1(1)Sigma(+) and 2(1)Sigma(+)) and three-state (1(1)Sigma(+), 2(1)Sigma(+) and 1(1)Pi) nuclear dynamical simulations focusing on the electronic state populations. Both for short (tau = 20 fs) and long (tau = 100 fs) laser pulses in the energy interval of h omega = 6.2 eV-7.35 eV we find that the population of 1(1)Pi can significantly exceed that of 2(1)Sigma(+). Furthermore we consider rotating molecules and reveal a faster dissociation compared to the case where only the vibration of the molecules are treated. (C) 2018 Elsevier B.V. All rights reserved. | |
| 650 | 4 | |a Fizikai tudományok | |
| 700 | 0 | 1 | |a Badankó Péter |e aut |
| 700 | 0 | 1 | |a Halász Gábor |e aut |
| 700 | 0 | 1 | |a Vibók Ágnes |e aut |
| 700 | 0 | 1 | |a Csehi András |e aut |
| 856 | 4 | 0 | |u http://publicatio.bibl.u-szeged.hu/27752/1/30548515.pdf |z Dokumentum-elérés |