SEMIEMPIRICAL CALCULATION OF MOLECULAR POLARIZABILITIES AND DIAMAGNETIC SUSCEPTIBILITIES OF FLUOROCARBONS, SUBSTITUTED FLUOROCARBONS, ETHERS, ESTERS, KETONES, AND ALDEHYDES

Empirical bond additivity and semiempirical calculational methods for molecular polarizabilities and diamagnetic susceptibilities have been applied to fluorocarbons, substituted fluorocarbons, ethers, esters, ketones, and aldehydes as well as to a few halogen-substituted alkanes and alkyl benzenes. The accuracy of the semiempirical methods is assessed for the different molecular classes investigated. It is concluded that the calculated values for the fluorocarbon systems, for which little or no experimental data exist, are of sufficient accuracy to be used for evaluation of ion-molecule and electron ionization cross sections.