Predicting Rate Coefficients at the Complete Basis Set Level

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  • Presentation type: Apresentação de Pôster / Poster Communications
  • Track: Computational Chemistry
  • Keywords: Complete Basis Set; Variational Transition State Theory; CH4+O2;

Authors:

  • 1 Universidade Federal Rural do Rio de Janeiro

Predicting Rate Coefficients at the Complete Basis Set Level

Luan Gabriel Fonseca dos Santos

Universidade Federal Rural do Rio de Janeiro

Abstract

Accuracy of CBS models related to rate coefficients prediction are not available in literature.
Five different CBS models available in the literature were used to optimize electronic energies.
Comparison between rate coefficients obtained through CTST and VTST were made.
Model five is the most effective CBS method for predicting barrier heights and rate coefficients.
It is possible to perform a more accessible basis set and still reach a rigorous result.
Variational Transition State method, even without tunneling correction, achieved the best results.

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Author

Luan Gabriel Fonseca dos Santos

Hello, Yuri. Thanks for your question.

About the multirreference character of our results for the H abstraction from the CH4, I'll proceed for a T1 diagnostics from CCSD calculations to obtain this information. I'll do the same for the H abstraction of CH3OCH3 and C2H6, that are the other molecules I've been conducting the same study for my graduation thesis.

On to the barrier heights, can I send the values obtained from the different levels of theory to your email?

Yuri Alexandre Aoto

yes, yes, if it is ok for you!

Author

Luan Gabriel Fonseca dos Santos

Hello, Professor Jaroslav! Thank you for watching and for your question! 

At this point, at those temperatures, it is not possible to stop the process anymore. 

 

Sicerely, Luan.

Author

Luan Gabriel Fonseca dos Santos

Hello, Breno! Thank you for watching and for the question!! The rate coefficients shows exponential dependence on energy and are less sensitive in relation to those other properties. The frequencies and moments of inertia were performed at M062X/aug-cc-pVTZ, as obtained in the original opt-freq calculations. Anyway, we are planning to measure how much the rate coefficients change as a function of finite variations of these molecular properties. We are also applying the methods to calculate CH3OCH3 and C2H6 hydrogens abstractions by O2, that will be the continuation of this work for my graduation thesis. Sincerely, Luan.