Quantum chemical calculation of intermolecular interaction methylsilane molecules during the pyrolysis process

Sidorov D.V., Shavnev A.A., Solodkin P.V., Kirilin A.D.
UDC
666.7
DOI
10.18577/2307-6046-2019-0-11-44-52
Article PDF (Russian) (603.04 KB)
How to cite
Sidorov D.V., Shavnev A.A., Solodkin P.V., Kirilin A.D. Quantum chemical calculation of intermolecular interaction methylsilane molecules during the pyrolysis process // Proceedings of VIAM. 2019. No. 11. DOI: 10.18577/2307-6046-2019-0-11-44-52. URL: https://test.viam.ru/en/journal/2019/11/5
Keywords
methylsilane, quantum chemical calculation, molecular structure, thermodynamic parameter.
Abstract

The article describes theoretical investigation for produce more favorable chemical structure from two molecules methylsilane during the pyrolysis process. In this investigation, we used quantum chemical calculation by second order Moller–Plesset perturbation theory with 6-311+G (d) basis set. It was used for chemical structure geometry optimization, computation thermodynamic data and estimate intermolecular interaction energies of chemical reactions. The calculated results showed that reaction with produce methyl(sililmethyl)silane are more favorable in case of the intermolecular interaction.

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