Theoretical study of acetylene in the external electrical field

Abstract

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.