Statistical molecular fragmentation: which parameters influence the branching ratios?

Literature Information

Publication Date 2019-11-27
DOI 10.1039/C9CP05095G
Impact Factor 3.676
Authors

Nguyen-Thi Van-Oanh


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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 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, the branching ratios are most influenced by the vibrational frequencies of the molecules and radicals present in the decomposition pathways.

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Source Journal

Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
Articles per Year: 3036

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

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