AbstractsThe PCILO method was used to calculate the intermolecular interaction of London-van der Waals type, hydrogen bonding type, and charge transfer type interactions, respectively. The stabilization energies of the calculated supermolecules are:-0.85 kcal . mole-' for the nonane dimer, -4.15 kcal . mole-' for the water dimer, and -3.60 kcal . mole-' for the butene-2-cis-Li+ complex.The analysis of the individual contributions of the energy reflects well the mechanism of the intermolecular interaction.
Phys. Rev. 186, 267 (1969). 6If, for example, the vibrational amplitudes for displaced Bi atoms were assumed to be increased over that for Bi atoms on lattice sites, there would be a correspond-ing decrease in the displacement distances to obtain the observed results. However, unreasonably large vibrational amplitudes would be required to significantly affect the results we obtain.
The conformational structure of some biologically important compounds (formamide, l-methyl-1,4-dihydronicotinamide, and chlorocholine) was examined using quantum-chemical methods. For each of the systems studied a theoretical model (supermolecule approximation, classical continuum model, or hydration shell model) was selected to estimate the influence of solvents on the conformational structure.
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