The Journal of Chemical Physics · 2003 · 31 citations · 26 references
Natural SciencesChemistryPhysicsMolecular PhysicsPhysical ChemistryQuantum ChemistryAb Initio MethodsChemical BondingMolecular CollisionsMolecular Orbital TheoryReaction DynamicsReaction MechanismsCollision Cross SectionsGround State PropertiesHigh-energy Collision DynamicsIon-molecule CollisionsMetastable State DecayMetastable States
We present cross sections as a function of the collision energy for the bond-forming reactions of argon dications with oxygen molecules, producing ArO2++O and ArO++O+, respectively. Both the reactions are exothermic, and have cross sections much smaller than those of the competitive charge-transfer processes. The low-lying electronic states of ArO2+ have been calculated at the MR–AQCC/cc-pV5Z level. In contrast to previous results we found that the ground Σ-3 state has a local minimum. However, the estimated lifetime of this metastable state is too short to be detected in our setup. Thus the observed ArO2+ ions must be in the higher-lying Δ1 or Σ+1 states.
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Basis-set convergence in correlated calculations on Ne, N2, and H2O
Asger Halkier, Trygve Helgaker, Poul Jørgensen et al. · Chemical Physics Letters · 1998 · 2.2K citations
Natural Sciences, Chemistry, Physics +13