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Statistical Molecular Fragmentation: which parameters influence the branching ratios ?

Abstract

The fragmentation of molecules under conditions that result in yields of products that are thermodynamically controlled can be readily studied with statistical models. We explore which parameters influence the branching ratios using our recently developed Statistical Molecular Fragmentation model (SMF) and apply it to the decomposition of propane. We find that the fragmentation process has a low sensitivity to the differences between the molecular descriptions given by commonly used ab initio methods (B3LYP, CCSD(T) and composite methods with different atom centered basis sets). However, branching ratios are most influenced by the vibrational frequencies of the molecules and radicals present in the decomposition pathways.

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Publication details

The article was received on 15 Sep 2019, accepted on 27 Nov 2019 and first published on 27 Nov 2019


Article type: Paper
DOI: 10.1039/C9CP05095G
Phys. Chem. Chem. Phys., 2019, Accepted Manuscript

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    Statistical Molecular Fragmentation: which parameters influence the branching ratios ?

    P. Désesquelles, N. Van-Oanh, S. Thomas and D. Domin, Phys. Chem. Chem. Phys., 2019, Accepted Manuscript , DOI: 10.1039/C9CP05095G

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