| 1 | Author | H. P. Fritz | Requires cookie* |
| Title | Ab initio Calculations and Qualitative Valence Bond Considerations for H2N -N 02 (Nitramide) and H2N-NO (Nitrosamine)  | ||
| Abstract | The structures, energies and vibrational frequencies of H2 N-NO2 and H2 N-NO have been calculated at HF, MP2(FC), MP2(FULL) and CISD levels of theory using a polarized triple-zeta 6-311+G(d,p) basis augmented with a diffuse function. In addition, the structures and energies were also computed at the QCISD(T)/6-311+G(d,p) level of theory. The structure and bonding in H2 N-NO2 and H2 N-NO is discussed on the basis of a Natural Bond Orbital Analysis (NBO analysis) and in addition based on qualitative valence bond (VB) considerations. | ||
| Reference | Z. Naturforsch. 56b, 571—575 (2001); received March 14 2001 | ||
| Published | 2001 | ||
| Keywords | Nitramide, Nitrosamine, Valence Bond Structures | ||
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