Revealing Non-adiabatic effects in lithium ...
Type de document :
Autre communication scientifique (congrès sans actes - poster - séminaire...)
Titre :
Revealing Non-adiabatic effects in lithium fluoride induced by quantized fields
Auteur(s) :
Triana, Johan F. [Orateur]
Peláez, Daniel [Auteur]
Physico-Chimie Moléculaire Théorique [PCMT]
Sanz-Vicario, José Luis [Auteur]
Peláez, Daniel [Auteur]
Physico-Chimie Moléculaire Théorique [PCMT]
Sanz-Vicario, José Luis [Auteur]
Titre de la manifestation scientifique :
High Dimensional Quantum Dynamics (HDQD)
Ville :
Lille
Pays :
France
Date de début de la manifestation scientifique :
2018-08-28
Date de publication :
2018-08-28
Discipline(s) HAL :
Chimie/Chimie théorique et/ou physique
Physique [physics]/Physique [physics]/Chimie-Physique [physics.chem-ph]
Physique [physics]/Physique [physics]/Chimie-Physique [physics.chem-ph]
Résumé en anglais : [en]
The diatomic molecule lithium fluoride (LiF) is characterized by the presence ofan avoided crossing between the two lowest <sup>1</sup>Σ potential energy curves (covalentionic diabatic crossing). In the field-free ...
Lire la suite >The diatomic molecule lithium fluoride (LiF) is characterized by the presence ofan avoided crossing between the two lowest <sup>1</sup>Σ potential energy curves (covalentionic diabatic crossing). In the field-free dynamics, after a sudden excitation from the ground state 1<sup>1</sup>Σ to the excited state 2<sup>1</sup>Σ, the excited nuclear wave packet moves back and forth in the 2<sup>1</sup>Σ state, however, close to the avoided crossing region, the non-adiabatic effects transfer population to the ground state 1<sup>1</sup>Σ state, which eventually leads to dissociation. If LiF molecule interacts with electromagnetic fields, the light-matter coupling generates another avoided crossing known as light induced crossing, which has similar transfer properties that the non-adiabatic couplings. To ensure pure quantum effects generated by quantized fields, LiF molecule is immersed into an optical cavity, which is prepared with different quantum states of light, namely, Fock states, coherent states and squeezed coherent states. Results show that the effects on the molecular photodynamics and the dissociation yields of LiF are quite different from the semiclassical approach, where a classical electromagnetic field is employed. To understand the behaviour of the photonic-nuclear dynamics, the time dependent Schrödinger equation is solved by using the multiconfigurational time dependent Hartree method (MCTDH). Additionally, since currently there are not still studies or experiments to reveal the existence or position of the light induced crossing, another electronic state in the <sup>1</sup>Π symmetry is included in the calculations to aim the detection of these non-adiabatic effects induced by the light-matter coupling in a subsequent experiment.References:[1] A. Csehi, G.J. Halász, L.S. Cederbaum, Á. Vibók, J. Phys. Chem. Lett. 8, 1624 (2017).[2] J.F. Triana, D. Peláez, J.L. Sanz-Vicario, J. Phys. Chem. A 112, 2266 (2018).Lire moins >
Lire la suite >The diatomic molecule lithium fluoride (LiF) is characterized by the presence ofan avoided crossing between the two lowest <sup>1</sup>Σ potential energy curves (covalentionic diabatic crossing). In the field-free dynamics, after a sudden excitation from the ground state 1<sup>1</sup>Σ to the excited state 2<sup>1</sup>Σ, the excited nuclear wave packet moves back and forth in the 2<sup>1</sup>Σ state, however, close to the avoided crossing region, the non-adiabatic effects transfer population to the ground state 1<sup>1</sup>Σ state, which eventually leads to dissociation. If LiF molecule interacts with electromagnetic fields, the light-matter coupling generates another avoided crossing known as light induced crossing, which has similar transfer properties that the non-adiabatic couplings. To ensure pure quantum effects generated by quantized fields, LiF molecule is immersed into an optical cavity, which is prepared with different quantum states of light, namely, Fock states, coherent states and squeezed coherent states. Results show that the effects on the molecular photodynamics and the dissociation yields of LiF are quite different from the semiclassical approach, where a classical electromagnetic field is employed. To understand the behaviour of the photonic-nuclear dynamics, the time dependent Schrödinger equation is solved by using the multiconfigurational time dependent Hartree method (MCTDH). Additionally, since currently there are not still studies or experiments to reveal the existence or position of the light induced crossing, another electronic state in the <sup>1</sup>Π symmetry is included in the calculations to aim the detection of these non-adiabatic effects induced by the light-matter coupling in a subsequent experiment.References:[1] A. Csehi, G.J. Halász, L.S. Cederbaum, Á. Vibók, J. Phys. Chem. Lett. 8, 1624 (2017).[2] J.F. Triana, D. Peláez, J.L. Sanz-Vicario, J. Phys. Chem. A 112, 2266 (2018).Lire moins >
Langue :
Anglais
Comité de lecture :
Oui
Audience :
Internationale
Vulgarisation :
Non
Source :