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Inclusion of non-bonded interactions in calculations of vibrational frequencies

✍ 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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πŸ“œ SIMILAR VOLUMES


Non-bonded interactions in the enumerati
✍ Patrick Tevlin; Sean Lafleur; L.E.H. Trainor πŸ“‚ Article πŸ“… 1985 πŸ› Elsevier Science 🌐 English βš– 299 KB

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

Non-empirical valence bond calculation o
✍ Shiro Takashima πŸ“‚ Article πŸ“… 1972 πŸ› Wiley (John Wiley & Sons) 🌐 English βš– 463 KB πŸ‘ 2 views

## Abstract An approximate __ab‐initio__ valence bond calculation of hydrogen bond energy was carried out and the results are discussed. The total bond energy of a simplified Nο£ΏH…O structure is calculated for various Nο£ΏH and N…O distances and the potential energy profiles are obtained. The hydrogen

Non-empirical calculations of the probab
✍ G.A. Kapralova; E.E. Nikitin; A.M. Chaikin πŸ“‚ Article πŸ“… 1968 πŸ› Elsevier Science 🌐 English βš– 223 KB

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