Based on an ab initio potential energy surface for the X 3A" ground state of the Ar-NH van der Waals complex its rovibrational fine-structure spectrum has been calculated. We find four Ar-NH stretching vibrational modes with the NH radical in a nearly unperturbed n-0 rotational state and one vibrati
Rovibrational spectral fine structure of icosahedral molecules
β Scribed by William G. Harter; David E. Weeks
- Publisher
- Elsevier Science
- Year
- 1986
- Tongue
- English
- Weight
- 559 KB
- Volume
- 132
- Category
- Article
- ISSN
- 0009-2614
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β¦ Synopsis
Predictions are made for possible spectral patterns in rovibronic tine structure in high-resolution spectra of icosahedrally symmetric molecules. Qualitative and semi-quantitative features are discussed which might help in identifying and assigning a complex spectrum. Interpretation of some features are made in terms of quantum and semi-classical dynamics.
π SIMILAR VOLUMES
The PPP CI molecular-orbital theory for three-dimensional systems has been applied to study the UV spectrum of the truncated icosahedral CeO molecule. We have found that only the one-electron transitions to T,, symmetry (4.2270,4.7498 and 6.5182 eV) have oscillator strengths different from zero. Usi