✦ LIBER ✦
Cubic and quartic force constants of some stretching and out-of-plane bending modes of the FH…OH2 complex: A three-dimensional hypersurface analysis
✍ Scribed by Y. Bouteiller; M. Allavena; J.M. Leclercq
- Publisher
- Elsevier Science
- Year
- 1983
- Tongue
- English
- Weight
- 426 KB
- Volume
- 99
- Category
- Article
- ISSN
- 0009-2614
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✦ Synopsis
The potentiaknergy hypersurface of the FH...OH2 complex is investigated by following the variations of three coordinates: the rl(F--Ii) and r2(H...0) bond lengths and the out-of-plane @(I-HO) angle. The ener,7 values E(rt, r2, p), calculated at the SCF level are distributed in the four-dimensional space {E, rl, t-2, p} and fitted to the fourth order by an analytical surface from which a force field is deduced. The accuracy of the results and their implication for the calculation of vibrational modes are discussed.