JOURNAL OF ENERGETIC MATERIALS, vol.26, no.3, pp.181-195, 2008 (SCI-Expanded)
Article / Article
JOURNAL OF ENERGETIC MATERIALS
Science Citation Index Expanded (SCI-EXPANDED), Scopus
Middle East Technical University Affiliated:
In the present study, nitrourea and its possible tautomers have been subjected to theoretical analysis by performing Hartree-Fock and also density functional theory (DFT) calculations. The optimized geometries, vibrational frequencies, and some thermodynamical values for the presently considered species have been obtained in their ground states.