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CNDO/2 calculations of intermolecular interactions in chlorine-ethylene and bromine-ethylene systems

✍ Scribed by N.F. Stepanov; O.E. Grikina; G.B. Sergeev; V.V. Smirnov

Publisher
Elsevier Science
Year
1978
Weight
351 KB
Volume
12
Category
Article
ISSN
0378-4487

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✦ Synopsis

SCF-MO-LCAO CND0/2 calculations have been performed for 1:l molecular complexes of ethylene with chlorine and bromine.

The calculations predict for the chloro compound a structure with the Cl2 molecule normal to the ethylene pIane and positioned above the centre of the double bond.

A number of structures are energetically possible for the bromine compound including those with preferential interaction of Br2 with one of the CH2 groups. This implies that complexes of the composition 2Br2.C2H4 may exist.

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CNDO calculation of intermolecular V-T a
CNDO calculation of intermolecular V-T and V-V potentials. The CO2-N2 system
✍ N.M. Witriol; J.D. Stettler; J.R. Sabin; S.B. Trickey πŸ“‚ Article πŸ“… 1974 πŸ› Elsevier Science 🌐 English βš– 427 KB

V-T and V-V intermolecular potentials have been calculated in the CNDO approximation for the CO2 (asymmetric mode)-& system. Our procedure is to compute the COz-N2 intermolecular potential for a variety of intermolecular separations, orientations, and normal mode displacements. For each intermolecul