Bulletin of the Chemical Society of Japan
Online ISSN : 1348-0634
Print ISSN : 0009-2673
ISSN-L : 0009-2673
The Lowest Lying Singlet and Triplet States of the Halonitrenium Ions NX2+ and NHX+ and a Comparison with the Carbon Analogues CX2 and CHX (X = F, Cl, Br, I). A Theoretical Study
Alberto GobbiGernot Frenking
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1993 Volume 66 Issue 11 Pages 3153-3165

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Abstract

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.

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© 1993 The Chemical Society of Japan
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