Collect. Czech. Chem. Commun. 1986, 51, 1803-1818
https://doi.org/10.1135/cccc19861803

Effect of the electric field on molecular structure in the MNDO approximation

Ladislav Turi Nagya, Igor TvaroŇ°kab and Daniel Tunegac

a Institute of Experimental Pharmacology, Physiological Research Center, Slovak Institute of Sciences, 842 16 Bratislava
b Institute of Chemistry, Chemical Research Center, Slovak Institute of Sciences, 842 16 Bratislava
c Institute of Inorganic Chemistry, Chemical Research Center, Slovak Institute of Sciences, 842 16 Bratislava

Abstract

The MNDO method has been modified to include the effect of external electric field. It has been applied to calculate the electronic structure of methane, carbon monoxide, acetylene, ammonia, ethylene, acetaldehyde, and methylamine in the electric field of various intensities. The results show that the properties of molecules are considerably influenced by the electric field. This is manifested in the distribution of electrons on the one hand, and in the change of orientation of a molecule with respect to the direction of the electric field on the other hand. The results are in a qualitative agreement with previous results of CNDO, INDO, and ab initio methods.