THEORETICAL INVESTIGATIONS INTO THE EFFECTS OF ELECTRIC FIELD ON HYDROXYLAMINE CATION

Authors : Wei Jin SHİ, Jian Guo LİU, Zhen Tao AN, Qian ZHANG, Chao Yang WANG

Pages : 167-174

View : 12 | Download : 5

Publication Date : 2017-03-14

Article Type : Other Papers

Abstract :In order to study the effect of the electric field on the propellant in the process of hydroxylamine nitrate-based liquid propellants electric ignition, geometry and charge distribution of NH 3 OH + were optimized using density functional theory insert ignore into journalissuearticles values(DFT);/B3LYP at 6-311++Ginsert ignore into journalissuearticles values(d, p); basis set level under different external electric field. Vertical ionization potential, adiabatic ionization potential, energy levels and HOMO-LOMO gap were calculated. And H + -loss dissociation reaction of NH 3 OH + was studied. The results show that the geometry, charge distribution and ionization potential are obviously dependent on electric field intensity. In the negative direction, with the increasing of the electric field intensity, the energy gap and dissociation reaction barrier are proved to decrease. And the dissociation of NH 3 OH + is becoming easier to occur. 
Keywords : hydroxylamine cation, electric field, density functional theory, energy level distribution, field assisted dissociation