The potential function and rotation-vibration energy levels of the methyl radical CH3 |
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Authors: | V S̆pirko PR Bunker |
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Institution: | Herzberg Institute of Astrophysics, National Research Council of Canada, Ottawa, Ontario K1A 0R6, Canada |
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Abstract: | The equilibrium bond length and the shape of the complete potential energy curve for the methyl radical CH3 are determined. This is done by fitting the experimental data mainly from C. Yamada, E. Hirota, and K. Kawaguchi, J. Chem. Phys.75, 5256–5264 (1981)] using the nonrigid invertor Hamiltonian and a model anharmonic potential function. As a result the v2 (out-of-plane bending) dependence of the rotational constants is explained and the v2 dependence of the spin-rotation coupling constants is modeled. In addition, some of the vibrational energies and rotational, centrifugal distortion, and spin-rotation constants are predicted for the 13CH3, 12CD3, and 12CT3 isotopes. |
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