Molecular Orbital Study of NH2, NO2, and NF2
- 15 April 1971
- journal article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 54 (8) , 3487-3490
- https://doi.org/10.1063/1.1675370
Abstract
The orthogonality constrained basis set expansion method has been used to determine SCF wavefunctions for ground and lower excited doublet states of NH2, NO2, and NF2. The calculations on NO2 and NF2 were performed using a minimal basis set, while both minimal and extended bases were used in the study of NH2. Geometries and dipole moments of the various states were obtained and found to be in good agreement with available experimental data. Calculated vertical and 0–0 transition energies in these systems were also found to approximate the experimentally determined excitation energies.Keywords
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