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CNDO/2 calculation of intermolecular interactions in the chlorine — ethylene and bromine-ethylene systems

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


Book ID
112358934
Publisher
Springer
Year
1979
Tongue
English
Weight
443 KB
Volume
14
Category
Article
ISSN
0040-5760

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CNDO/2 calculations of intermolecular in
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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 str

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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