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

Henrique O Euclides; Patricia R P Barreto

doi:10.1007/s00894-019-4113-5

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

J Mol Model. 2019 Jul 24;25(8):243. doi: 10.1007/s00894-019-4113-5.

Authors

Henrique O Euclides¹, Patricia R P Barreto²

Affiliations

¹ Laboratório Associado de Plasma - LAP, Instituto Nacional de Pesquisas Espaciais - INPE/MCT, CP515, São José dos Campos, SP, CEP 12247-970, Brazil. henriqueuclides@gmail.com.
² Laboratório Associado de Plasma - LAP, Instituto Nacional de Pesquisas Espaciais - INPE/MCT, CP515, São José dos Campos, SP, CEP 12247-970, Brazil.

PMID: 31342186
DOI: 10.1007/s00894-019-4113-5

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 [Formula: see text] and [Formula: see text], for singlet and triplet state, respectively. Graphical Abstract PES for singlet and triplet formaldehyde.

Keywords: Formaldehyde; H2CO; Quantum chemistry; Rate constant.