An ab initio study of the rotation—vibration energy levels of GeH2 in the X̃1A1 state
Bunker, P.R., Phillips, R. and Buenker, R.J. (1984) An ab initio study of the rotation—vibration energy levels of GeH2 in the X̃1A1 state. Chemical Physics Letters, 110 (4). pp. 351-355.
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Thirty-seven points on the potential-energy surface of the X̃1A1 ground electronic state for the GeH2 radical have been calculated using the (ab initio) MRD Cl technique. Twelve parameters in an analytic expression for the potential have been adjusted (by least-squares optimization) so that the surface fits these points. The rotation—vibration energy levels of GeH2 and GeD2 have been calculated using the non-rigid bender Hamiltonian, and we determine for GeH2 that ν1 = 1857 cm−1, ν2 = 923 cm−1 and ν3 = 1866 cm−1, in good agreement with the values obtained from a matrix-isolation spectrum. The equilibrium structure is found to be re = 1.591 A and αe = 91.4°.
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