A three-dimensional fit of ab initio MRD CI potential data has been made for the lowest two electronic states of the HNCl molecule (2 'A" and .& 'A'), and the corresponding vibrational frequencies and rotational energies have been computed using the non-rigid bender Hamiltonian. For the ground state
A nonempirical calculation of the lowest vibrational band origins for the CH2+ radical using a novel vibrational wavefunction
β Scribed by R. Bartholomae; D. Martin; B.T. Sutcliffe
- Publisher
- Elsevier Science
- Year
- 1981
- Tongue
- English
- Weight
- 1019 KB
- Volume
- 87
- Category
- Article
- ISSN
- 0022-2852
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The spectrum of \(\mathrm{CH}_{2} \mathrm{D}_{2}\) has been recorded with a Fourier transform Bruker IFS HR spectrometer with a resolution of \(0.003 \mathrm{~cm}^{-1}\). From 4200 lines recorded in the \(900-1550 \mathrm{~cm}^{-1}\) region, 861 have been assigned to \(\nu_{4}\left(A_{1}\right), 954
A method is introduced for the calculation of normal-mode vibrational frequencies of polyatomic molecules based on numerical differencing of analytical gradients in symmetry coordinates. This procedure requires a number of gradient evaluations equal to the largest number of symmetry coordinates belo