Internal motion and the tunneling rates of CH+ 4 and CD+ 4
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24.The numerical calculation of the quantum tunneling probability was done as follows: the Frey and Davidson energy profile along the Fukui reaction path was first fitted to a polynomial function with respect to the reaction coordinate x: (in kcal/mol), followed by numerical integration along the reaction path. The fitted function reproduces the MRCISD results (Ref. 7) in the [−1.6, 1.6] region, but it does not have appropriate asymptotic behavior. The integration region is [−1.6, 1.6].
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