Determination of enthalpies of formation of energetic molecules with composite quantum chemical methods

Manaa, M. Riad; Fried, Laurence E.; Kuo, I-Feng W.

doi:10.1016/j.cplett.2016.01.071

Title: Determination of enthalpies of formation of energetic molecules with composite quantum chemical methods

Journal Article · 01 February 2016 · Chemical Physics Letters

DOI: https://doi.org/10.1016/j.cplett.2016.01.071 · OSTI ID:1245711

Manaa, M. Riad ^[1]; Fried, Laurence E. ^[1]; Kuo, I-Feng W. ^[1]

Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)

We report gas-phase enthalpies of formation for the set of energetic molecules NTO, DADE, LLM-105, TNT, RDX, TATB, HMX, and PETN using the G2, G3, G4, and ccCA-PS3 quantum composite methods. Calculations for HMX and PETN hitherto represent the largest molecules attempted with these methods. G3 and G4 calculations are typically close to one another, with a larger difference found between these methods and ccCA-PS3. Furthermore there is significant uncertainty in experimental values, the mean absolute deviation between the average experimental value and calculations are 12, 6, 7, and 3 kcal/mol for G2, G3, G4, and ccCA-PS3, respectively.

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Research Organization:: Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States)

Sponsoring Organization:: USDOE

Grant/Contract Number:: AC52-07NA27344

OSTI ID:: 1245711

Report Number(s):: LLNL-JRNL--680299

Journal Information:: Chemical Physics Letters, Journal Name: Chemical Physics Letters Journal Issue: C Vol. 648; ISSN 0009-2614

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

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