Some Semiempirical Quantum-Mechanical Calculations for Ammonia and for Diimide
- 1 January 1956
- journal article
- research article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 24 (1), 67-70
- https://doi.org/10.1063/1.1700856
Abstract
Quantum‐mechanical calculations by the naive, semiempirical LCAO MO method have been made for the ammonia and the diimide molecules. With the use of parameters obtained by fitting the empirical data for ammonia, it has been calculated that the activation energy for the syn‐anti interconversion of diimide should be about 33 kcal per mole.Keywords
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