Computer Design of Structure of Molecules of High-Energy Tetrazines. Calculation of Thermochemical Properties

Authors

  • Vadim M. Volokhov Institute of Problems of Chemical Physics
  • Elena S. Amosova Institute of Problems of Chemical Physics
  • Alexander V. Volokhov Institute of Problems of Chemical Physics
  • Tatiana S. Zyubina Institute of Problems of Chemical Physics
  • David B. Lempert Institute of Problems of Chemical Physics
  • Leonid S. Yanovskiy Institute of Problems of Chemical Physics The P. I. Baranov Central Institute of Aviation Motor Development Moscow aviation institute (National research university)
  • Ilya D. Fateev Research Computing Center Lomonosov Moscow State University

DOI:

https://doi.org/10.14529/jsfi200406

Abstract

The article presents high-performance calculations, using quantum chemical ab initio methods, of thermochemical characteristics of high-energy compounds: C2N6O4, C2N6O5, C2N6O6, C2H2N6O4, C3HN7O6, C3HN7O4F2, C4N10O12, C3HN6O4F, C4N10O8F4, C4N8O8F2. The IR absorption spectra, structural parameters and atomic displacements for the most intense vibrations, as well as the enthalpies of formation are provided in the article. The calculations were performed at the B3LYP/6-311+G(2d,p) level and using the combined methods CBS-4M and G4 within the Gaussian 09 application package (Linda paralellization). It is shown that the enthalpy of formation depends on the molecule structure.

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Published

2021-02-10

How to Cite

Volokhov, V. M., Amosova, E. S., Volokhov, A. V., Zyubina, T. S., Lempert, D. B., Yanovskiy, L. S., & Fateev, I. D. (2021). Computer Design of Structure of Molecules of High-Energy Tetrazines. Calculation of Thermochemical Properties. Supercomputing Frontiers and Innovations, 7(4), 68–79. https://doi.org/10.14529/jsfi200406

Issue

Vol. 7 No. 4 (2020)

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