Al1 quadratic, cubicand quartic force constantsassociated with the VF\_H and VF\_H.\_\_O stretching of F-H---OH+ have been computed employing the confiiuratbn interaction approach. The contribution of quadrupole excitations was also estimated. The Y~\_\_~, ZJ~H.. .Q modes and the deuterated analogui
✦ LIBER ✦
Study of correlation effects on stretching force constants of the H3N⋯LiF lithium-bonded and H3N⋯HF hydrogen-bonded complexes
✍ Scribed by Zdzistaw Latajka; Henryk Ratajczak; Keiji Morokuma; W.J. Orville-Thomas
- Book ID
- 107802747
- Publisher
- Elsevier Science
- Year
- 1986
- Tongue
- English
- Weight
- 243 KB
- Volume
- 146
- Category
- Article
- ISSN
- 0022-2860
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## Abstract According to the density functional theory calculations, the X···H···N (XN, O) intramolecular bifurcated (three‐centered) hydrogen bond with one hydrogen donor and two hydrogen acceptors causes a significant decrease of the ^1h^__J__(N,H) and ^2h^__J__(N,N) coupling constants across th