Theoretical study of "trapping sites" in cryogenic rare gas solids doped with β-dicarbonyl molecules

G Rojas-Lorenzo (1, 2) , M Lara-Moreno (3) , A. Gutiérrez-Quintanilla (4, 1, 2) , M. Chevalier (4) , C. Crepin (4, 5)

1 InSTEC - Instituto Superior de Tecnologias y Ciencias Aplicadas
2 Universidad de La Habana [Cuba]
3 ISM - Institut des Sciences Moléculaires
4 ISMO - Institut des Sciences Moléculaires d'Orsay
5 SYSIPHE

A deposition model to simulate the growth of doped rare gas crystals is used. The study involves organic molecules with a single intramolecular hydrogen bond such as malonaldehyde, 2chloromalonaldehyde and acetylacetone as impurities. Different trapping sites were obtained depending on the rare gas properties for a given impurity, and depending on the molecular size and shape for a given crystal. Simulations were carried out by using classical molecular dynamics methods including an anharmonic thermal correction, to take into account the zero point movement of the crystal. The results are correlated to spectroscopic data previously achieved for these systems by steady state IR spectroscopy.

Mots clés: interatomic pair potentional; atomic and molecular impurities; rare gas crystal; spectroscopy

Domaines: Agrégats Moléculaires et Atomiques [physics.atm-clus]; Chimie-Physique [physics.chem-ph]

G Rojas-Lorenzo, M Lara-Moreno, A. Gutiérrez-Quintanilla, M. Chevalier, C. Crepin. Theoretical study of "trapping sites" in cryogenic rare gas solids doped with β-dicarbonyl molecules. Low Temperature Physics, 2019, 45 (3), pp.317. ⟨10.1063/1.5090089⟩. ⟨hal-02349983⟩