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Calculation of Reaction Rate Constants in the Canonical and Microcanonical Ensemble
- Source :
- J. Chem. Theory Comput. 2018, 14, 11, 5489
- Publication Year :
- 2020
-
Abstract
- Canonical instanton theory is a widespread approach to describe the dynamics of chemical reactions in low temperature environments when tunneling effects become dominant. It is a semiclassical theory which requires locating classical periodic orbits on the upside-down potential energy surface, so-called instantons, and the computation of second order quantum corrections. The calculation of these corrections usually involves a matrix diagonalization. In this paper we present an alternative approach, which requires to solve only linear systems of equations involving sparse matrices. Furthermore, the proposed method provides a reliable and numerically stable way to obtain stability parameters in multidimensional systems, which are of particular interest in the context of microcanonical instanton theory.
- Subjects :
- Physics - Chemical Physics
Subjects
Details
- Database :
- arXiv
- Journal :
- J. Chem. Theory Comput. 2018, 14, 11, 5489
- Publication Type :
- Report
- Accession number :
- edsarx.2009.05621
- Document Type :
- Working Paper
- Full Text :
- https://doi.org/10.1021/acs.jctc.8b00565