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Computational Studies Of Constant Bond Dissociation Enthalpy Ratios And Novel Structures For [H3, B, C, F]+, Le Li
Masters Theses
This thesis describes two separate computational chemistry projects. The first project is a study of constant bond dissociation enthalpy ratios, and the second project is a study of the rearrangement and fragmentation processes on the singlet potential energy surface of the [H3, B, C, F]+ system.
G2 and G2(MP2) enthalpies have been calculated for isoelectronic AB2 systems with singlet-linear, singlet-nonlinear, triplet-linear, and triplet-nonlinear electronic states and geometries, and for isoelectronic AB systems with singlet and triplet electronic states. For these systems, A = B-, Al-, Ga-, C, Si, Ge, N …