The connection between robustness angles and dissymmetry factors in vibrational circular dichroism spectra

摘要

To analyze vibrational circular dichroism (VCD) spectra the angle between the electric and magnetic dipole transition moments was introduced as robustness index. We demonstrate that VCD for each normal mode can be made robust by a suitable translation of the coordinate system origin to a robust point. Normal modes differ in how VCD band robustness varies under translations from these respective robust points. It is shown that variation in robustness of a VCD band depends on a parameter inversely proportional to the dissymmetry factor g. Thus, robustness varies slowly for VCD bands with large dissymmetry factors and vice versa. (C) 2015 Elsevier B.V. All rights reserved.