ISSN print edition: 0366-6352 ISSN electronic edition: 1336-9075 Registr. No.: MK SR 9/7 Published monthly

Application of maximum overlap method to calculation of hybrid orbitals in ethane molecule

S. Biskupič and P. Pelikán

Department of Physical Chemistry, Slovak Technical University, 880 37 Bratislava

Abstract:  The criterion of maximum overlap was used for the calculation of hybrid atomic orbitals in ethane molecule. The calculation shows, that bonds in this molecule are formed by non-equivalent hybrid orbitals (for Burns АО sp^2.93 for С—H bonds and sp^3.24 for С—С bond). The calculated bond angles in this molecule are in agreement with experimental data.

Full paper in Portable Document Format: 301a9.pdf

Chemical Papers 30 (1) 9–12 (1976)