Zero-point energy variational transition state theory

While the MRCI(322)- -Q-corrected CCI4-Q PES should be accurate, direct comparison with experiment is difficult. To facilitate comparison we have employed canonical variation transition state theory [61] at the classical and adiabatic barrier using the CCI-I-Q potential for both F-I-H2 and F-I-D2. These calculations account for the zero-point energy and include a tunneling correction. The results of these calculations Me summarized in Table IX. As expected, the zero-point and tunneling corrections Me different for H2 and D2. At the classical saddle-point. 

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