Yoosefian, Mehdi

[ 1 ] - بررسی محاسباتی انتقال پروتون درون‌مولکولی ترکیب 3- نیترو- 1،2،4- تری آزول (NTO)

The effect of the presence of compounds such as H2O, NH3, UDMH and NH2-NH2 has been reported on the inter-molecular proton transfer of 3-Nitro-1,2,4-triazole (NTO) using quantum computing. Gaussian 09 program package has been used to calculate geometry optimization and all reactions with 6-311++G(d,p) basis set. In these studies, the substances mentioned in the molecular reactions act as a cata...