The ground-state potential energy surface of C6H63-+ was explored by ab initio molecular orbital calculations using the split valence 3-21G basis set. Various isomers were located as minima, the most stable corresponding to the fulvene tricat-.... 0 -1 3+ โข โข ion (1). The heat of formation of 1 Is e
Structure and relative stabilities of isomers of C2H2N+: an ab initio molecular orbital study
โ Scribed by D.J. Swanton; G.B. Bacskay; G.D. Willett; N.S. Hush
- Publisher
- Elsevier Science
- Year
- 1982
- Tongue
- English
- Weight
- 788 KB
- Volume
- 91
- Category
- Article
- ISSN
- 0022-2860
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A b inztio SCF calculations of the equilibrium geometries have been carried out on nine possible isomers of MHzN2, where M = C or Si, and compared with the results of MNDO calculations. The results for the carbon compounds are in good agreement with available experimental data, but in the case of th
A b initio SCF calculations at the HF/3-21G level and semi-empirical MNDO calculations have been used to locate the stationary points on the CFzNz energy surface. Perfluorodiazomethane is predicted to be most stable isomer, but perfluorodiazirine is predicted to lie only ca 41 k J higher in energy a
The NeH potentiaI energy surface has been examined by ab initio molncuiar orbital theory usin8 the 6-3 lG\*\* basis set with correlation enem ev&ated by MQIIer-Plesset perturbation theory to fourth order. The AE for N2H + N2 + H is -14.4 kcal mol-' and the barrier to dissociation is 10.5 kcal mol-r