Collect. Czech. Chem. Commun. 1980, 45, 2474-2480

Theoretical study of acetylene in the external electrical field

Jiří Pancíř and Ivana Haslingerová

The J. Heyrovský Institute of Physical Chemistry and Electrochemistry, Czechoslovak Academy of Sciences, 121 38 Prague 2


In this paper the stable configuration of an acetylene molecule exposed to the external homogeneous electrical field F = (0-10) . 1010 Vm-1 was searched. With all starting configurations considered the only minimum which was found on the energy hypersurface corresponds to the stable orientation of the D ##h h symmetry. Calculated eigenvalues of the Hessian matrix showed that this orientation is stable either rotationally or vibrationally. Calculations were performed on the semiempirical level using the ZDO approximation.