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8219320 
Journal Article 
Mathematical modeling of octogen destruction process 
Lipanov, AM; Khokhryakov, NV; Kodolov, VI 
2004 
1 
Rossiiskaya Akademiya Nauk. Doklady
ISSN: 0869-5652 
398 
2 
210-213 
Russian 
On example of octogen destruction the approach is suggested for revealing the process preferential direction with kinetic parameters calculation for individual reactions, based on systemic using of quantum chemistry and molecular mechanics theories. The approach peculiarity on the first stage is the quantum chemical investigation of probable reaction centers and their changing direction. Activation energy of elementary chemical reactions is estimated using the simplified approaches.