Ionization potential and electron affinity for six common explosive compounds by DFT, MP2, and CBS-QB3
- Univ. of California, Santa Cruz, CA (United States). Dept. of Chemistry and Biochemistry
- Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States). Chemical Sciences Division
The vertical and adiabatic ionization potential (IPV and IPA) and vertical electron affinity (EAV) for six explosives (RDX, HMX, TNT, PETN, HMTD, and TATP) have been studied by ab initio computational methods. The IPV was calculated using MP2 and CBS-QB3 while the IPA was calculated with B3LYP, CAM-B3LYP, ω B97XD, B2PLYP, and MP2. RDX and TNT IPA’s were also reported using CBS -QB3. Excluding results by CBS-QB3, B3LYP and B2PLYPD provided superior and more consistent results for calculating the IP. The EAV were calculated using the same methods however B3LYP performed the worst in this case with MP2 and B2PLYPD predicting values closest to those made by CBS-QB3, which was used a reference due to lacking experimental data. Basis set effects were evaluated using 6- 31+G(d,p), 6-311+G(d,p), and 6-311+(3df,2p) for both IP and EA. 6-31+G(d,p) gave satisfactory results for calculating both IP however 6-311+G(3df,2p) had improved results in calculating the EA. The four nitro containing compounds had exothermic reduction potentials while the peroxides were unfavorable. Additionally, it was seen that RDX, HMX, TATP and HMTD were unstable in their reduced forms. Results are aimed to assist detection and screening methods.
- Research Organization:
- Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
- Sponsoring Organization:
- USDOE
- Grant/Contract Number:
- AC52-07NA27344
- OSTI ID:
- 1343013
- Report Number(s):
- LLNL-JRNL-566174
- Journal Information:
- Reports in Theoretical Chemistry, Vol. 2012, Issue 1; ISSN 2230-410X
- Publisher:
- DovepressCopyright Statement
- Country of Publication:
- United States
- Language:
- English
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