ملخص: In the present article we aim to determine an accurate and transferable molecular force field for [beta]-ionone in order to perform molecular dynamics calculations on the retinal isomers. For [beta]-ionone, a force field is derived from calculations using the Density Functional Theory (DFT). The force constants expressed in the internal coordinate space were scaled fitting theoretical to experimental vibrational wavenumbers. The validity of the force field was checked using a comparison between calculated and observed resonance Raman intensities obtained from the A-term part (Franck-Condon) of the scattering tensor.

لغة: إنجليزية