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Is there a barrier for the C2v insertion reaction in O(1D)+H2? A test dynamics ...
Varandas, A. J. C.; Voronin, A. I.; Caridade, P. J. S. B.; Riganelli, A.We have calculated cross-sections and rate constants for the title reaction by using the quasiclassical trajectory method and a recently reported two-valued energy-switching potential energy surface for the water molecule. By varying the amplitude and rate of decay of a local Gaussian term which controls the appearance of a barrier along the C2v minimum energy profile, an attempt has been made to answer the tit...
Monte Carlo Simulation Approach to Internal Partition Functions for van der Waa...
Riganelli, A.; Wang, W.; Varandas, A. J. C.Classical Monte Carlo simulation methods have been used to evaluate the internal partition function of diatomic and triatomic van der Waals molecules. All simulation methods are simple to implement and are shown to yield very accurate results for Ar···O, Ar···O2, and Ar···CN when compared with the corresponding exact quantum mechanical results. Their efficiencies are also examined. ; http://dx.doi.org/10.102...
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