Quantum Mechanical Studies of Atomic, Bond, and Molecular Polarizabilities: Application to Some Metal Hexacarbonyls of Octahedral Symmetry

Abstract

AbstractA brief survey on the vibrational and structural studies has been made for the hexacarbonyls of chromium, molybdenum, and tungsten possessing an octahedral symmetry. The delta‐function potential model is developed and shown to be valuable in evaluating important quantities through the use of the vibrational method and the delta‐function electronic wave functions. It is then applied to the calculations of atomic polarizabilities, bond polarizabilities, contribution by the nonbonding electrons, bond perpendicular components of the polarisability, and the average molecular polarisability of both diatomic and polyatomic molecules. The delta‐function strengths, the values of the parameter c, and the atomic polaricabilities of all the atoms in the hexacarbonyls of chromium, molybdenum, and tungsten were calculated. The bond polaricabilities, contribution by the nonbonding electrons, bond perpendicular components, and average molecular polarisabilities were also calculated for these molecules. The results have been briefly discussed.