Theoretical study of “trapping sites” in cryogenic rare gas solids doped with β-dicarbonyl molecules
G. Rojas-Lorenzo1, M. Lara-Moreno2, A. Gutiérrez-Quintanilla1,3, M. Chevalier3, and C. Crépin3
1Instituto Superior de Tecnologías y Ciencias Aplicadas (InSTEC), Universidad de La Habana,
Ave. Salvador Allende No. 1110, Quinta de los Molinos, La Habana 10400, Cuba
2Université de Bordeaux and CNRS, ISM, UMR 5255, F-33400 Talence, France
3Institut des Sciences Moléculaires d'Orsay (ISMO), UMR 8214, CNRS, Univ. Paris-Sud, Université Paris Saclay, F-91405 Orsay, France
Received October 24, 2018
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.
Key words: rare gas crystal, atomic and molecular impurities, interatomic pair potential, spectroscopy.