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Computer Design of Structure of Molecules of High-Energy Tetrazines. Calculation of Thermochemical Propertiesстатья
Статья опубликована в журнале из списка RSCI Web of Science
Статья опубликована в журнале из списка Web of Science и/или Scopus- Авторы: Volokhov Vadim M., Amosova Elena S., Volokhov Alexander V., Zyubina Tatiana S., Lempert David B., Yanovskiy Leonid S., Fateev Ilya D.
- Журнал: Supercomputing Frontiers and Innovations
- Том: 7
- Номер: 4
- Год издания: 2020
- Первая страница: 68
- Последняя страница: 79
- DOI: 10.14529/jsfi200406
- Аннотация: 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 parallelization). It is shown that the enthalpy of formation depends on the molecule structure.
- Добавил в систему: Амосова Елена Сергеевна