Investigations on the very few electronic states of monohaloacetylenes HC≡CX (X = F, Cl, Br)

International audienc

Theoretical Study of the Reactions of H Atoms with CH3I and CH2I2

International audienc

Energetic Diagrams and Structural Properties of Monohaloacetylenes HC CX (X = F, Cl, Br)

International audienceHighly correlated electronic wavefunctions within the Multi Reference Congura-tion Interaction (MRCI) approach are used to study the stability and the formationprocesses of the monohaloacetylenes HCCX and monohalovinylidenes C2HX (X = F,Cl, Br) in their electronic ground state. These tetra-atomics can be formed throughthe reaction of triatomic fragments C2F, C2Cl, C2Br with an hydrogen atom or ofC2H with halogen atoms via barrierless reactions whereas the reactions between thediatomics [C2 + HX] need to overcome barriers of 1.70 eV, 0.89 eV and 0.58 eV for X= F, Cl, Br. It is found that the linear HCCX isomers, in singlet symmetry, are morestable than the singlet C2HX iso-forms by 1.995 eV, 2.083 eV and 1.958 eV for X = F,Cl, Br. The very small isomerization barriers from iso to linear forms are calculated0.067 eV, 0.044 eV and 0.100 eV for F, Cl and Br systems. The dissociation energies ofthe HCCX systems (without ZPE corrections), resulting from the breaking of the CXbond, are calculated to be 5.647 eV, 4.691 eV and 4.129 eV for X = F, Cl, Br respec-tively. At the equilibrium geometry of the X1+ state of HCCX, the vertical excitationenergies in singlet and triplet symmetries are all larger than the respective dissociationenergies. Stable excited states are found only as 3A′, 3A′′ and 1A′′ monohalovinylidenestructures

Kinetics and mechanism of BrHgO• reaction with CO

International audienc

BrHgO • + CO: Analogue of OH + CO and Reduction Path for Hg(II) in the Atmosphere

International audienc

Theoretical study of the reaction of BrHgO + CO: An analogue of OH + CO

International audienc

Thermochemistry of HIO2 species and reactivity of iodous acid with chlorine atom

International audienc

Thermochemistry of HIO2 species and reactivity of iodous acid with chlorine atom

International audienc

Importance of Spin-Orbit Effects in the Carbon iodide, CI radical

International audienc

Unravelling the reaction mechanisms of iodous acid with chlorine atom

International audienc