Motivated by recent experimental and theoretical results, we have studied the diffraction of atoms (D, ³He, ⁴He) from KCl(0 0 1). To perform this study, we have computed continuos potential energy surfaces (PESs) using density functional theory to obtain total interaction energies, with and without taking into account van der Waals forces, and the corrugation reduction procedure. Subsequently, we have performed quantum dynamics simulations using the multi-configuration time-dependent Hartree method. Our simulated spectra compare rather well with those recorded experimentally, specially well for ³He. The agreement is, in general, better for incidence along the [1 0 0] direction. In the case of He projectiles, the inclusion of vdW forces does not systematically improve agreement with the experiment. Finally, in agreement with similar calculations for other systems, we have found that the diffraction spectra are quite sensitive to the subtle characteristics of PES, whereas phonons and electronic excitations seem to play a minor role.

根据最近的实验和理论结果，我们研究了KCl（0 0 1）对原子（D，³ He，⁴ He）的衍射。为了进行这项研究，我们使用密度泛函理论计算了连续势能面（PESs），以在不考虑范德华力和减少波纹的情况下获得总相互作用能。随后，我们使用多配置时间相关Hartree方法进行了量子动力学模拟。我们的模拟光谱与实验记录的光谱相比相当好，特别是对于³他。通常，该协议对于沿[1 0 0]方向的入射更好。在He弹丸的情况下，包含vdW部队并不能系统地改善与实验的一致性。最后，与其他系统的类似计算结果一致，我们发现衍射光谱对PES的细微特征非常敏感，而声子和电子激发似乎起着较小的作用。