A theoretical study (ab-initio) on various structures of {CH 3N 2+(H 2) n=1–9 } by calculating NQR parameters

Abstract

Ab-initio quantum mechanical calculation is used to calculate the 14N and 2H nuclear quadrupole resonance (NQR) parameters ( η and χ) of CH 3N 2 + ion and the ion shellvated by H 2 molecules [CH 3N 2 +(H 2) 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 G aussian 98 program using the MP2/6-311G** method.