The reaction fragility spectrum.
نویسندگان
چکیده
We report an original method that provides a new insight into the reaction mechanism by direct observation of bond breaking and formation. Variations of the diagonal elements of the Hessian along the IRC are shown to reflect the anharmonic properties of the system that are induced by electron density modifications upon the reaction. This information is presented in the form of the reaction spectrum, demonstrating how particular atoms engage in the reorganization of bonds. The test reactions are: HCOF synthesis and HONS isomerization.
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ورودعنوان ژورنال:
- Physical chemistry chemical physics : PCCP
دوره 18 48 شماره
صفحات -
تاریخ انتشار 2016