Diamagnetic susceptibility of molecules. The effect of interatomic charge transfer in diatomics

✍ Scribed by Z.B. Maksić; N. Mikac

• Publisher: Elsevier Science
• Year: 1978
• Tongue: English
• Weight: 537 KB
• Volume: 56
• Category: Article
• ISSN: 0009-2614
• DOI: 10.1016/0009-2614(78)80261-9

✦ Synopsis

The molecuthxr second moments and the related diamagnetic susceptrbiities were calculated for a series of diatomics by using some simple additivity formulas. The latter are based on the pointcharge approximation corrected by a relatively small but significant isotropic term which depends only on the number of atoms in a molecule belonging to a particular row of the periodic system. The formal atomic charges were estimated by the electronegativity criterion. Thi approach satisfactorily accounts for the variation in molecular second moments_ The good agreement with available experimental or ab initio results indicates that the second moments are very slightly dependent on the finer details of the electronic charge redistribution caused by the formation of chemical bonds. Thus, the method, being free of bonding characteristics, is feasiile ior a wide variety of compounds with known geometrical structure, retaining at the same time utmost simplicity.