The spherIcal component of a mukpolar evpanslon for the HF-HF computed interaction is used in the present study to generate vlbratlonal coupbng and 1s then employed in a quantum mechanical, close-wuphng (cc) treatment of the scattermg process for Its isotopic variant. VibratIonally melastlc integral
Quantum effects in the inelastic scattering of HF and DF by argon
โ Scribed by Leslie J. Rawluk; Mark Keil; Millard H. Alexander; Howard R. Mayne; James J.C. Barrett
- Publisher
- Elsevier Science
- Year
- 1993
- Tongue
- English
- Weight
- 569 KB
- Volume
- 202
- Category
- Article
- ISSN
- 0009-2614
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โฆ Synopsis
Exact quantum calculations for scattering of HF by Ar, fully averaged over experimental parameters, are compared to rotationally resolved differential cross section measurements. This comparison discriminates between potential energy surfaces recently obtained from high-resolution spectroscopic measurements. Further calculations using the best of these potential energy surfaces are then performed at the level of state-to-state differential cross sections. In addition to structures that are already familiar from attractive atom+atom scattering and repulsive rotationally inelastic scattering, novel features are revealed and shown to depend on the balance between repulsive and attractive anisotropies. This balancing act is most evident in thej=O+j' = 0 and the j= O+j' = I transitions, which are also predicted to show unexpected and previously unobserved isotope effects of a purely quanta1 origin.
๐ SIMILAR VOLUMES
Most simulations of liquids are performed in the framework of classical mechanics and the approximation of additivity of pair potentials. Besides errors due to the approximate pair potential, this leads to errors due to quantum effects and the neglect of many-body interactions. By calculating the ra