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An ab initio study of the rotation—vibration energy levels of GeH2 in the ā3B1 state

Phillips, R., Buenker, R.J., Beardsworth, R., Bunker, P.R., Jensen, P. and Kraemer, W.P. (1985) An ab initio study of the rotation—vibration energy levels of GeH2 in the ā3B1 state. Chemical Physics Letters, 118 (1). pp. 60-63.

Link to Published Version: http://dx.doi.org/10.1016/0009-2614(85)85266-0
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Abstract

Thirty-five points on the potential energy surface of the ā3B1 first excited state for the GeH2 radical have been calculated using the (ab initio) MRD CI technique. Thirteen 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. GeD2 and GeHD have been calculated using the non-rigid bender Hamiltonian, and we determine for GeH2 that ν1 = 1991 cm-1. ν2 = 763 cm-1, and ν3 = 2012 cm-1. The equilibrium structure is found to be re = 1.545 Å and αz = 119.8°, and the singlet-triplet splitting is calculated to be 22.8 kcal/mole (7975 cm-1).

Publication Type: Journal Article
Publisher: Elsevier
URI: http://researchrepository.murdoch.edu.au/id/eprint/12281
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