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Ab Initio MODPOT/VRDDO/MERGE calculations on energetic compounds. II. Nitroexplosives: RDX and α-, β- and δ-HMX

✍ Scribed by P. C. Hariharan; Walter S. Koski; Joyce J. Kaufman; Richard S. Miller; Alfred H. Lowrey

Publisher
John Wiley and Sons
Year
2009
Tongue
English
Weight
557 KB
Volume
22
Category
Article
ISSN
0020-7608

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Ab initioMODPOT/VRDDO/MERGE calculations
Ab initioMODPOT/VRDDO/MERGE calculations on energetic compounds. III. Nitroexplosives: Polyaminopolynitrobenzenes (including DATB, TATB, and tetryl)
✍ P. C. Hariharan; Walter S. Koski; Joyce J. Kaufman; Richard S. Miller 📂 Article 📅 1983 🏛 John Wiley and Sons 🌐 English ⚖ 610 KB

## Abstract Quantum chemical __ab initio__ MODPOT/VRDDO calculations have been carried out on the following aminonitrobenzenes for which crystal structures had been determined experimentally: 4‐nitroaniline; N,N‐dimethyl‐p‐nitroaniline; 2,4,6‐trinitroaniline; 1,3‐diamino‐2,4,6‐trinitrobenzene (DATB