AN AB-INITIO STUDY ON THE REACTION NH2-]NH3+CH3(CH4)

The geometries of the stationary points of the title reaction are opti mized at UQCISD/6-311G* level. The forward and reverse barrier height s obtained at UQCISD(T)/6-311 + G(2df, 2p)//UQCISD/6-311G* level are 14.77 and 16.85 kcal mol(-1), respectively. Furthermore, the reaction path information is discussed in detail. By means of the canonical var iational transition state theory with small-curvature tunneling correc tion, the rate constants are calculated in the temperature range from 300 to 2100 K. It is shown that the calculated rate constants are in g ood agreement with those of the experimental results. (C) 1998 Elsevie r Science B.V. All rights reserved.