The NO2+NO2^- electron transfer reaction was studied with DFT-B3LYP method at 6-311+G^* basis set level for the eight selected structures:four species favor the structure of “head to head”.The geometry of transition state was obtained by the linear corrdinate method.Three parameters,non...
The molecular ion NO2 has been stabilized in an argon matrix in sufficient concentration for detection of its antisymmetric stretching fundamental, ν 3 , at 1244 cm1 by electron bombardment or photoionization of matrix‐isolated NO2 and by the interaction of an alkali‐metal atomic beam with NO...
The total electron density profiles show the distribution of charge densities over the whole domain doped nanostructures. The adsorption energy of NO2 molecule on the doped C3N system is higher than that of NH3 molecule, indicating that NO2 molecule strongly interacts with the C3N system. The ...
Scanning electron microscopic images of the surfaces of 1150 oC for 2 h: (A) x = −0.01, (B) x = 0, (C) x = 0.01, (D) x = 0.02, N(Ea)0.x5+ =xB 0i.00.53T,i(OF3)−xδ =su 0b.s0t4ra;t(eGs )caSlEcMineidmaatges of the ...
In an earlier article, Bohr radius of hydrogen was shown to be the sum of two Golden sections pertaining to the electron and proton. This led to discovering that all bond lengths between same two atoms are sums of two Golden sections rep... R. Heyrovská - 《International Journal of Scie...
theoreticallystudiedwithDFT(B3LYP)andMP2.Thegeometryandenergyofreactants,transitionalstatesand productswereoptimizedatthe6—311G(d,p)and6—311++G(d,p)levels.BasedonIRC,thecalculatedresults indicatedthatreaction(1)and(2)arealltheconcertedone-stepprocesses.Theenergybarrierandenthalpyforthe reactionswerealso...
Harmonic vibrational frequencies and geometry of NO2 and NO2- by the multireference coupled-cluster methodTheoretical or Mathematical/ cluster approximationelectron affinityfree radicalsinorganic molecule configurationsmolecular vibrationnegative ionsnitrogen compounds/ multireference coupled-cluster method...
The geometry of transition state was obtained by the linear coordinate method. Three parameters, non-adiabatic activation energy (Ead), coupling matrix element (Hif) and reorganization energy (位) for electron transfer reaction can be calculated. According to the reorganization energy of the ET ...
electron transfer reactiondensity functional theoryactivation energytransition stateThe NO2 + NO2 electron transfer reaction was studied with DFT-B3LYP method at 6-311 + G* basis set level for the eight selected structures: four species favor the structure of head to head. The geometry of ...
Theoretical Study on the NO2+NO2^— Electron Transfer Reaction The NO2 + NO2 electron transfer reaction was studied with DFT-B3LYP method at 6-311 + G* basis set level for the eight selected structures: four species...