Assessing and rationalizing the performance of Hessian update schemes for reaction path Hamiltonian rate calculations

The reaction path Hamiltonian (RPH) can be used to calculate chemical reaction rate constants, going beyond transition-state theory in taking account of recrossing by providing an approximation to the dynamic transmission coefficient. However, the RPH necessitates the calculation of the Hessian matr...

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Veröffentlicht in:	The Journal of chemical physics 2021-11, Vol.155 (20), p.204112-204112
Hauptverfasser:	Chantreau Majerus, R., Robertson, C., Habershon, S.
Format:	Artikel
Sprache:	eng
Schlagworte:	Approximation Chemical reactions Coefficients Computational efficiency Computing costs Coupling Electronic structure Hessian matrices Mathematical analysis Physics Rate constants
Online-Zugang:	Volltext
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