1993 Volume 66 Issue 11 Pages 3153-3165
The equilibrium geometries, energy differences, and vibrational frequencies for the energetically lowest lying 1A1 and 3B1 states of NH2+, NHX+, and NX2+ (X = F, Cl, Br, I) are theoretically predicted using ab initio quantum mechanical methods at the MP4/6-311G(2df)//MP2/6-31G(d) level of theory. Effective core potentials are employed for bromine and iodine. The isoelectronic carbenes CH2, CHX, and CX2 are also calculated. The electronic structure of the molecules is investigated using the topological analysis of the electronic wave function.
This article cannot obtain the latest cited-by information.