New analytical tits to recent ab lmtio CI and SCF data for the Hz-H2 interaction are presented and senu-classaal calculations of the rate constants for vibration-translation and vibrauon-vibration energy transfer are compared with expenmental data
Non-empirical calculations of the probabilities of vibrational transitions in hydrogen halide molecules
β Scribed by G.A. Kapralova; E.E. Nikitin; A.M. Chaikin
- Publisher
- Elsevier Science
- Year
- 1968
- Tongue
- English
- Weight
- 223 KB
- Volume
- 2
- Category
- Article
- ISSN
- 0009-2614
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β¦ Synopsis
Calculations of the probabilities of vibrational transitions PI_ 0 have heen made for HX molecules (X is F. Cl, Br, I) for their collisions with HX, H2, He, Ar. The rotational anisotropy of the intermolecular potential was taken into account. A diagram of electronic density for the HF molecules was used in the calculations.
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Although the VUV continua emitted by rare gas excimers have been extensively investigated, no theoretical calculations are available for their intensity distribution. In this Letter a semiclassical method, based on the split operator technique, has been used to describe the collisions between Ar2 (
## Abstract An approximate __abβinitio__ valence bond calculation of hydrogen bond energy was carried out and the results are discussed. The total bond energy of a simplified Nο£ΏHβ¦O structure is calculated for various Nο£ΏH and Nβ¦O distances and the potential energy profiles are obtained. The hydrogen
It is shown that in the rectanguku configurarion, it is nt cessary to introduce "p" polarization atomic orbit& with small exponent in order to provide a good description of the dispersion energy. Our the amilable semi~mpiriul results.