THE NONRIGID BENDER HAMILTONIAN FOR A QUASILINEAR TRIATOMIC MOLECULE AND ITS APPLICATION TO $CH_{2}$

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1983

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Ohio State University

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The nonrigid bender Hamiltonian for the triatomic molecule was developed by Hoy and $Bunker^{1}$ and used by these authors to fit experimental data for the bent $H_{2}O$ molecule. In the course of using this Hamiltonian to calculate the rotation-vibration energy levels of $CH_{2}^{2,3}$ it was found that for a quasilinear or linear molecule it is necessary to include some previously neglected terms and Co group some of the terms in a special way before attempting to calculate the eigen-values. These modifications will be discussed. The 61 available experimental transition frequencies for the three methylene isotopes $^{12}CH_{2}, ^{13}CH_{2}$ and $^{12}CD_{2}$ in the $\tilde{X}^{3}B_{1}$ ground state have been simultaneously fitted using the non-rigid bender model, a refined potential surface for this electronic state being obtained. The results of the fit will be presented together with predictions of the stretching frequencies, which have not been observed $experimentally.^{1}$A.R. Hoy and P.R. Bunker, J. Mol. Spectrosc. 52, 439 (1974); ibid. 74, 1 (1979). $^{2}$Per Jensen, P.R. Bunker and A.R, Hoy, J. Chem. Phys. 77, 5370 (1982). $^{3}$P.R. Bunker and Per Jensen J. Chem. Phys., to be published.

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Author Institution: Herzberg Institute of Astrophysics, National Research Council of Canada

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