The principal non-bonded inwraclion uirhia the chain (the '-penlane eTIectS') is accounred lor simply. By a simple smristically mechanical c;rlculntion wr demons~rale chat rhs psnmne rfrcct is more imponan[ than prc~~iously hrlicvcd in determining the thermally accessible conrormaCons or a hydrocarb
Inclusion of non-bonded interactions in calculations of vibrational frequencies
β Scribed by Tom Sundius; Kjeld Rasmussen
- Publisher
- Elsevier Science
- Year
- 1980
- Tongue
- English
- Weight
- 298 KB
- Volume
- 65
- Category
- Article
- ISSN
- 0022-2860
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π SIMILAR VOLUMES
## 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
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