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001-es BibID:	BIBFORM078721
035-os BibID:	(WoS)000454412800046 (Scopus)85046881781
Első szerző:	Tóth Attila (fizikus)
Cím:	Importance of the lowest-lying [Pí] electronic state in the photodissociation dynamics of LiF / Attila Tóth, Péter Badankó, Gábor J. Halász, Ágnes Vibók, András Csehi
Dátum:	2018
ISSN:	0301-0104
Megjegyzések:	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.
Tárgyszavak:	Természettudományok Fizikai tudományok idegen nyelvű folyóiratközlemény külföldi lapban folyóiratcikk WAVE-PACKET DYNAMICS NONADIABATIC PHENOMENA MOLECULAR-DYNAMICS QUANTUM CONTROL POTENTIAL-ENERGY BORN-OPPENHEIMER LOCAL-CONTROL NAI DISSOCIATION FIELD
Megjelenés:	Chemical Physics. - 515 (2018), p. 418-426. -
További szerzők:	Badankó Péter (1989-) (fizikus) Halász Gábor J. (1961-) (fizikus) Vibók Ágnes (1962-) (fizikus) Csehi András (1986-) (fizikus)
Pályázati támogatás:	EFOP-3.6.2-16-2017-00005 EFOP
Internet cím:	Szerző által megadott URL DOI Intézményi repozitóriumban (DEA) tárolt változat
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