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Journal of Physical Chemistry, Vol.98, No.4, 1049-1052, 1994
Structural Distortion of CH3I in an Ion-Dipole Precursor Complex
Extended basis set calculations including electron correlation are used to calculate the properties of I-. CH3I and I-. CD3I ion-molecule complexes. The results show smaller geometrical distortions of the molecular entity upon complexation than were inferred from recent experiments.
Keywords:PHASE SN2 REACTIONS;GAUSSIAN-BASIS SETS;MAIN GROUP ELEMENTS;GAS-PHASE;MOLECULAR CALCULATIONS;POTENTIAL SURFACES;INTERACTION ENERGY;STATE;ATOMS