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ReactionMechanismGenerator / AutoTST

AutoTST: A framework to perform automated transition state theory calculations
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[WIP] Hindered Rotor Approximation #86

Closed nateharms closed 2 years ago

nateharms commented 3 years ago

This PR makes use of Cohen's hindered rotor approximations from his 1989 paper "Predicting the Preexponential Temperature Dependence of Bimolecular Metathesis Reaction Rate Coefficients using Transition State Theory" as a post-processing step when determining kinetics. This approximation essentially removed the RRHO contribution to the rate expression and includes the 1DHR contribution to the rate constant. This works by using an estimate of the barrier height and the calculated free rotor partition function to determine the RRHO and 1DHR contributions over a set of temperatures and either multiplies or divides the contribution by the original rate expression.

codecov[bot] commented 3 years ago

Codecov Report

Merging #86 into master will increase coverage by 1.27%. The diff coverage is 94.50%.

Impacted file tree graph

@@            Coverage Diff             @@
##           master      #86      +/-   ##
==========================================
+ Coverage   65.33%   66.61%   +1.27%     
==========================================
  Files          27       27              
  Lines        4832     5026     +194     
==========================================
+ Hits         3157     3348     +191     
- Misses       1675     1678       +3
Impacted Files Coverage Δ
autotst/species.py 72.48% <86.66%> (+0.34%) :arrow_up:
autotst/calculator/statmech.py 79.94% <93.70%> (+7.64%) :arrow_up:
autotst/calculator/statmech_test.py 96.19% <100.00%> (+1.59%) :arrow_up:
autotst/species_test.py 98.86% <100.00%> (+0.12%) :arrow_up:
autotst/reaction.py 82.38% <0.00%> (+0.58%) :arrow_up:
autotst/data/inputoutput.py 68.64% <0.00%> (+3.38%) :arrow_up:

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