Theoretical treatment of IO–X (X = N 2 , CO, CO 2 , H 2 O) complexes

S. Marzouk (1) , Y. Ajili (2) , M. Ben El Hadj Rhouma (3) , R. Ben Said (4) , Majdi Hochlaf (1)

1 COSYS-LISIS - Laboratoire Instrumentation, Simulation et Informatique Scientifique
2 LSAMA - Laboratoire de Spectroscopie Atomique, Moléculaire et Applications
3 IPEIM - Institut Préparatoire aux Etudes d'Ingénieurs de Monastir
4 Qassim University [Kingdom of Saudi Arabia]

Advanced ab initio treatments reveal several stable atmospherically relevant complexes of IO with N 2 , CO, CO 2 and H 2 O and show that the I-bonded complexes are more stable than the O-bonded ones.

Domaines: Chimie

S. Marzouk, Y. Ajili, M. Ben El Hadj Rhouma, R. Ben Said, Majdi Hochlaf. Theoretical treatment of IO–X (X = N 2 , CO, CO 2 , H 2 O) complexes. Physical Chemistry Chemical Physics, 2022, 24 (12), pp.7203-7213. ⟨10.1039/d1cp05536d⟩. ⟨hal-04415083⟩