HD in C60: theoretical prediction of the inelastic neutron scattering spectrum and its temperature dependence

摘要: We report rigorous quantum calculations of the inelastic neutron scattering (INS) spectra HD@C 60 , over a range temperatures from 0 to 240 K and for two incident wavelengths used in recent experimental investigations. The computations were performed using our newly developed methodology, which incorporates coupled five-dimensional translation–rotation (T–R) eigenstates guest molecule as initial final states INS transitions, yields highly detailed spectra. Depending on wavelength, number computed transitions varies almost 500 2000. low-temperature display fingerprints coupling between translational rotational motions entrapped HD molecule, is responsible characteristic splitting patterns T–R energy levels. ground state certain sublevels excited multiplets have zero intensity are absent This surprising finding explained by new selection rule introduced here. calculated exhibit strong temperature dependence. As increases, numerous peaks appear, arising originating become populated. Our show that higher features typically comprise or more close with similar intensities, interspersed other whose intensities negligible. implies accurately energies methodology provides will be indispensable reliable interpretation assignment related systems at temperatures.