Quantum mechanical calculations on vibronic activity in the MCD spectra of carbonyl compounds

Abstract

The magnetooptical properties (B terms) vibronically induced have been calculated for a series of carbony1 compounds in the region of the first absorption band. The rules deduced experimentally for the signs and sizes of the B terms induced by vibrations of different symmetry ate generally confirmed by these calculations.

Estimation of properties from conjugate forms of molecular structures: the ABC approach

“…Solving the Schródinger equation accurately is extremely difficult, even for fairly simple systems. The necessary procedures are extremely intensive in (super)computer time; the complexity of the problem also necessitates tremendous manual effort for the creation of the necessary computer programs (Lówdin, 1989), which are usually specialized and tailored to particular compounds, systems, or features of the wave function (for example: Marconi, 1989; Ishida, 1989). These intensive computations that are specially tailored to particular compounds can be likened to experimental measurements and are equally impractical for systematic and generalized estimation of properties.…”