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Ab initio scf molecular orbital calculations on the doublet reaction path of methylidyne addition to ethylene

โœ Scribed by R.K. Gosavi; O.P. Strausz; H.E. Gunning

Publisher
Elsevier Science
Year
1980
Tongue
English
Weight
401 KB
Volume
76
Category
Article
ISSN
0009-2614

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โœฆ Synopsis

4b~~oorb~~calcuLuonsonrhe~dlUonof~ound(?-~)stnreCHto~oundsrateC=H~ hasebeen cz.?edaufwzLhm the unrestricted Hartree-Fock framework (m&m al STO4G basis set) 4nalysls of the potential energy hypersurfxes shows that the as) mmetnc reaction path has no actwatlon energy while the symmetnc, least motion approach has an actrvation enerf_zy of = 7 7 kcal/mole

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