Rotation–vibration spectra of icosahedral molecules. I. Icosahedral symmetry analysis and fine structure

Abstract

Icosahedral symmetry analysis is developed for analyzing eigensolutions of rovibrational tensor Hamiltonians for molecules such as B12H12−2, C20H20, and C60. Simplified asymptotic formulas and procedures are developed for obtaining rotational spectral fine structure for high angular momentum. J=100 eigenlevels for sixth- and tenth-rank icosahedral tensors are discussed using different approximations and visualization schemes.