Abstract
A novel approach allowing the estimation of intramolecular electrostatic interactions has been applied to evaluate torsional barriers for model HOOH, CH 3CH 3 and H 2FSiSiFH 2 systems. Interactions between rotated fragments have been estimated from cumulative atomic multipole moments (CAMM) calculated for frozen molecular fragments and compared with corresponding ab initio results. The exclusion of all intersegment components of the global density matrix resulted in considerably improved convergence of the moment-truncated expansion. CAMM generated for different conformers yield similar results, indicating reasonable transferability of frozen fragment CAMM. The close qualitative and quantitative correspondence between atomic multipole and non-empirical ab initio results indicates the dominant electrostatic nature of the intramolecular torsional barriers.
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