I am trying to react CH2 (singlet) and CH2NH to form CH3CHNH. I form RC by placing the reactants at sum of the Vanderwall radius of the carbon atoms(1.7 angstrom for carbon) of CH2 and CH2NH as both of them join by single bond after product formation. I aspect that after optimization reactant should come close to each other. but whenever I perform optimization the repel and distance between them increases by nearly 0.05 to 0.5 angstrom. Is my procedure is correct? also if I form product by rearranging reactants in same RC then Transition state for that reaction did not join reactants and product (By IRC). Is that problem belong to wrong RC?
thank you Mr. Oleg B. Gadzhiev
please tell me if QST2 did not provide good guess for TS what else can be use? also I am working on one reaction which I suppose could be Barrierless. How I confirm that reaction is barrierless?
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