Mamone Salvatore, Jiménez-Ruiz Mónica, Johnson Mark R, Rols Stéphane, Horsewill Anthony J
School of Physics and Astronomy, University of Nottingham, NG7 2RD Nottingham, UK.
Institut Laue-Langevin, BP 156, 38042 Grenoble, France.
Phys Chem Chem Phys. 2016 Oct 26;18(42):29369-29380. doi: 10.1039/c6cp06059e.
In this paper we report a methodology for calculating the inelastic neutron scattering spectrum of homonuclear diatomic molecules confined within nano-cavities of spherical symmetry. The method is based on the expansion of the confining potential into multipoles of the coupled rotational and translational angular variables. The Hamiltonian and the INS transition probabilities are evaluated analytically. The method affords a fast and computationally inexpensive way to simulate the inelastic neutron scattering spectrum of molecular hydrogen confined in fullerene cages. The potential energy surface is effectively parametrized in terms of few physical parameters comprising an harmonic term, anharmonic corrections and translation-rotation couplings. The parameters are refined by matching the simulations against the experiments and the excitation modes are identified for transfer energies up to 215 meV.
在本文中，我们报告了一种计算限制在球对称纳米腔内的同核双原子分子非弹性中子散射谱的方法。该方法基于将限制势扩展为耦合旋转和平移角变量的多极子。哈密顿量和非弹性中子散射跃迁概率通过解析方法进行评估。该方法提供了一种快速且计算成本低廉的方式来模拟富勒烯笼中分子氢的非弹性中子散射谱。势能面通过包含谐波项、非谐校正和平移 - 旋转耦合的少数物理参数有效地进行参数化。通过将模拟结果与实验结果进行匹配来优化这些参数，并确定了高达215毫电子伏特转移能量的激发模式。
