The lower electronic levels of the radicals CH, CH2, CH3, NH, NH2, BH, BH2and BH3
Open Access
- 1 March 1962
- journal article
- research article
- Published by Taylor & Francis in Molecular Physics
- Vol. 5 (2) , 121-138
- https://doi.org/10.1080/00268976200100131
Abstract
This paper describes a semi-emprical quantitative theory of the low-lying electronic states of the radicals CH, CH2, CH3, NH, NH2, BH, BH2 and BH3. The method combines certain features of the valence-bond theory and Moffitt's method of Atoms in Molecules, and bond bending is taken into account. The results are in excellent general agreement with experiment: the ground state of CH2 is a linear 3Σ g - state, whose potential energy curve crosses that of the lowest singlet state which is bent. The CH3 radical is predicted to resist out-of-plane deformation quite strongly, and the BH2 radical is predicted to be linear in its ground state.Keywords
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