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 B1 2H1 2 − 2, C2 0H2 0, and C6 0. 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.