Work

Enhancing Eyringpy : Accurate Rate Constants with Canonical Variational Transition State Theory and the Hindered Rotor Model

Year: 2024

Type: article

Abstract: High Resolution Image Download MS PowerPoint Slide The recrossing effect and hindered rotations can lead to significant inaccuracies in rate constant calculations using transition state theory and the harmonic oscillator approximation. To address these issues, we enhanced Eyringpy, a Python -based computational tool, by integrating the canonical variational transition state theory (CVT) and the hindered rotor model, effectively mitigating the limitations of traditional methods. CVT rate constants are calculated using electronic structure data from nonstationary points along the minimum-energy path. Additionally, we developed an algorithm based on reaction force analysis to autonomously select relevant nonstationary points. Torsions are modeled using one-dimensional hindered rotor approaches proposed by Pitzer-Gwinn and Ayala-Schlegel.

Source: Journal of Chemical Theory and Computation

DOI: 10.1021/acs.jctc.4c00926

Authors: Eugenia Dzib, Alan Quintal, Gabriel Merino

Language: English

Topic: Advanced Chemical Physics Studies

Subfield: Atomic and Molecular Physics, and Optics

Field: Physics and Astronomy

Domain: Physical Sciences

Open Access status: hybrid

Estimated APC paid: $4,500

Funder: Consejo Nacional de Ciencia y Tecnología

Awards: G417152830, G6543463242