Accurate Computational Thermodynamics Using Anharmonic Density Functional Theory Calculations: The Case Study of B

Article Article scientifique Article Accurate Computational Thermodynamics Using Anharmonic Density Functional Theory Calculations: The Case Study of B–H Species eng 2019 author Maillard Robert 682996 author Sethio Daniel 792314 author Hagemann Hans-Rudolf 26435 author Lawson Daku Latevi Max 530149 8786-8794 10.1021/acsomega.9b00218 2470-1343 https://pubs.acs.org/doi/10.1021/acsomega.9b00218 The thermal decomposition of boron–hydrogen compounds is complex and multistep and involves the formation of various intermediates. An accurate description of the thermodynamics of the reactants, products, and intermediates is required for an in-depth understanding of their reactivity. In this respect, we have proceeded to the accurate determination of the key thermodynamic functions (ΔH(T), S(T), and CP(T)) of 44 isolated B–H molecular species involved in the decomposition of B–H solids, with the inclusion of anharmonic effects. An excellent agreement is observed with available experimental data. We report the analytic expressions of these functions obtained by fitting them with NASA functions in the 200–900 K temperature range. Because the vibrational spectra of these species are their fingerprints, we also report the predicted IR and Raman spectra. The calculated anharmonic spectra show an excellent agreement with experiments and allow for a clear-cut identification of fundamentals, combinations, and overtones. Dewey 540 38 Département de chimie physique 142 false ACS Omega 4 5 3dca5280-98fc-4b11-bf95-4cf37b2bba0a Article (Published version) Public Accurate_HH_19.pdf 2287952 application/pdf CC BY-NC-ND openAccess Faculté des sciences / Section de chimie et biochimie / Département de chimie physique

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Accurate Computational Thermodynamics Using Anharmonic Density Functional Theory Calculations: The Case Study of B–H Species	ACS Omega			2019	527	515

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Maillard, Robert