Fragment method for the study of hydrogen bonding in polymers
โ Scribed by A.V. Kondyurin; A.T. Kozulin; S.N. Mikov
- Publisher
- Elsevier Science
- Year
- 1991
- Tongue
- English
- Weight
- 329 KB
- Volume
- 2
- Category
- Article
- ISSN
- 0924-2031
No coin nor oath required. For personal study only.
๐ SIMILAR VOLUMES
## Abstract A semiempirical SCF MO method has been developed in which the wave function of a composite molecule is written as a linear combination of localized fragment orbitals and which is formulated such that strictly transferable empirical data for the fragments may be introduced into the calcu
Ab initio calculations are reported for dimerization-induced changes, Ak, in the harmonic force constant k of the H-bonded OH in water dimer. Two dimer geometries are considered. Ak is obtained by considering the perturbation of a given monomer OH potential by the interaction energy in the dimer in
Water-vapor transport in poly(acrylic acid) (PAA), poly(N-vinyl-2-pyrrolidone) (PVPo), and their 2 : 1 interpolymer complex was measured between 30 and 50ะC. It was found that the formation of interpolymer hydrogen bonding not only caused the T g of the complex to be higher than those of the individ