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]

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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.

• Research Organization: Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States)
• Sponsoring Organization: USDOE
• Grant/Contract Number: AC52-07NA27344
• OSTI ID: 1245711
• Alternate ID(s): OSTI ID: 1356268
• Report Number(s): LLNL-JRNL-680299
• Journal Information: Chemical Physics Letters, Vol. 648, Issue C; ISSN 0009-2614
• Publisher: ElsevierCopyright Statement
• Country of Publication: United States
• Language: English