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

In this work, we present the reaction rate and dissociation of formaldehyde H 2 CO, where we found three possible pathways for the singlet state ( 1 A), and two for triplet state ( 3 A). The optimized geometries and frequencies were determined at B3LYP/6-311g(2d,d,p) internal to CBS-QB3 methods. The...

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Veröffentlicht in:	Journal of molecular modeling 2019-08, Vol.25 (8), p.243-243, Article 243
Hauptverfasser:	Euclides, Henrique O., Barreto, Patricia R. P.
Format:	Artikel
Sprache:	eng
Schlagworte:	Atomic energy levels Characterization and Evaluation of Materials Chemistry Chemistry and Materials Science Computer Appl. in Life Sciences Computer Applications in Chemistry Curvature Molecular Medicine Original Paper Theoretical and Computational Chemistry VII Symposium on Electronic Structure and Molecular Dynamics – VII SeedMol
Online-Zugang:	Volltext
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