Calculation of Atomic Valence State Energies of B—, C, and N+ in BHn—, CHn, and NHn+, n = 1 to 4
- 15 June 1962
- journal article
- research article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 36 (12) , 3107-3112
- https://doi.org/10.1063/1.1732437
Abstract
A general procedure described previously for calculating atomic valence state energies is simplified and extended to calculation of the intra‐atomic portion of resonance energies of two or more valence bond structures. The revised method is illustrated by its detailed application to the 1A1 state of CH2 (in which, however, the nuclei are displaced to a linear configuration). The atomic valence state and intra‐atomic resonance energies of B—, C, and N+ in various electronic states of BHn—, CHn, and NHn+, respectively, are then given as a function of hybridization.Keywords
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