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Reaction rate of H2CO (1A) and (3A) via TST

  • Henrique O. EuclidesEmail author
  • Patricia R. P. Barreto
Original Paper
  • 35 Downloads
Part of the following topical collections:
  1. VII Symposium on Electronic Structure and Molecular Dynamics – VII SeedMol

Abstract

In this work, we present the reaction rate and dissociation of formaldehyde H2CO, where we found three possible pathways for the singlet state (1A), and two for triplet state (3A). The optimized geometries and frequencies were determined at B3LYP/6-311g(2d,d,p) internal to CBS-QB3 methods. The reaction rates are calculated using the APUAMA code, applying the tunneling correction of Wigner, Eckart, and small curvature transmission coefficient (SCT), and the total reaction rate is presented in the Arrhenius form as \(\mathrm {k}_{(^{1}\mathrm {A})}(\mathrm {T})=1.34\times {10}^{-4}\mathrm {T}^{-0.60}\exp (6.57/\text {RT})\) and \(\mathrm {k}_{(^{3}\mathrm {A})}(\mathrm {T})=1.90\times 10^{46}\mathrm {T}^{-35.36}\exp (-245.11/\text {RT})\), for singlet and triplet state, respectively.

Graphical Abstract

PES for singlet and triplet formaldehyde.

Keywords

Rate constant Quantum chemistry H2CO Formaldehyde 

Notes

Acknowledgements

This work has been supported by CAPES.

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Copyright information

© Springer-Verlag GmbH Germany, part of Springer Nature 2019

Authors and Affiliations

  • Henrique O. Euclides
    • 1
    Email author
  • Patricia R. P. Barreto
    • 1
  1. 1.Laboratório Associado de Plasma – LAPInstituto Nacional de Pesquisas Espaciais – INPE/MCT, CP515São José dos CamposBrazil

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