A theoretical study (ab-initio) on various structures of {CH3N2+(H2)n=1–9} by calculating NQR parameters

Ab-initio quantum mechanical calculation is used to calculate the 14N and 2H nuclear quadrupole resonance (NQR) parameters (η and χ) of CH3N2+ ion and the ion shellvated by H2 molecules [CH3N2+(H2)n=1–9]. On the basis of NQR parameters, three distinct shells (A, B and C) were identified. To obtain these data we had to evaluate the electric field gradient (EFG) around any atom in each situation. EFG’s were calculated by the Gaussian 98 program using the MP2/6-311G** method.