SATURATED ALDEHYDE SERIES

In this article we examine results obtained in a direct quantum calcul ation (based on the semiempirical MINDO/3 method) of the electrooptica l parameters (EOPs) and the optimized molecular geometry of a series o f saturated aldehydes: formaldehyde, acetaldehyde, propionaldehyde, bu tyraldehyde, and valeraldehyde. The quantum calculation was performed in a system of dependent natural coordinates. The EOPs of the molecule s were found within the framework of a valence-optical scheme and have been used in solving problems of determining intensities of IR absorp tion bands. Theoretical and experimental curves have been compared.