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Molecular Physics
An International Journal at the Interface Between Chemistry and Physics
Volume 18, 1970 - Issue 3
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Original Articles

Application of extended Hückel theory to the geometry of molecules: propylene, methylallene and methylketene

Pages 401-407 | Received 28 Jul 1969, Published online: 23 Aug 2006
 

Abstract

The extended Hückel method has been applied to the calculation of the geometry of propylene, methylallene and methylketene. A good result is obtained for the CCC angle in these compounds as compared with the experimental data. The choice of the value for the H(1s) orbital exponent and the constant in the expression for the non-diagonal elements Hij is discussed.

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