Eigenvalue Methods for Unimolecular Rate Calculations with Several Products
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https://figshare.com/articles/dataset/Eigenvalue_Methods_for_Unimolecular_Rate_Calculations_with_Several_Products/2978890
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资源简介：
When the calculation of a unimolecular reaction rate constant is cast in the form of a master equation eigenvalue
problem, the magnitude of that rate is often smaller than the rounding error of the trace of the corresponding
reaction matrix. Here, a previously published procedure (Pritchard, H. O. J. Phys. Chem. A 2004, 108, 5249−5252) for solving this problem is extended to the case of more than one reaction product. An Appendix notes
the occurrence of avoided crossings between eigenvalues of the master equation in reversible, in mixed
reversible−irreversible, and in multiwell unimolecular reaction calculations.
创建时间：
2016-02-28
