On the classical simulation of unimolecular reaction processes |
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Authors: | Huw O Pritchard |
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Institution: | 1.Department of Chemistry,York University,Toronto,Canada |
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Abstract: | The numerical simulation of the internal motions of a molecule undergoing a unimolecular reaction on an assumed potential
energy surface requires the step-by-step solution of a set of simultaneous differential equations. After several thousand
time steps, due to differences in the handling of rounding errors in different computing systems, the situation often arises
that no two computing machines will give the same result for a given trajectory, even when running the identical algorithm. |
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Keywords: | |
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