Riley D J, Jardine A P, Dworski S, Alexandrowicz G, Fouquet P, Ellis J, Allison W
Cavendish Laboratory, University of Cambridge, JJ Thomson Avenue, Cambridge CB3 0HE, United Kingdom.
J Chem Phys. 2007 Mar 14;126(10):104702. doi: 10.1063/1.2464087.
The authors have developed a new experimental approach for measuring gas-surface selective adsorption resonances with much higher energy resolution and over a wider range of kinematic conditions than has previously been possible. The technique involves using a 3He spin-echo spectrometer as a Fourier transform helium atom scattering apparatus. The authors applied the technique to the He-LiF(001) system. They developed a new empirical potential for the He-LiF(001) system by analyzing and refining the best existing potentials in the light of the new data set. Following an initial free-particle model analysis, the authors used exact close coupling scattering calculations to compare the existing potentials with the new experimental data set. Systematic differences are observed between the two. The existing potentials are modified by simple transformations to give a refined potential that is consistent with and fully reproduces the experimental data. Their technique represents a new approach for developing very high precision empirical potentials in order to test first principles theory.
作者们开发了一种新的实验方法，用于测量气-表面选择性吸附共振，其能量分辨率比以前更高，并且能在更广泛的运动学条件范围内进行测量。该技术涉及使用一台³He自旋回波光谱仪作为傅里叶变换氦原子散射装置。作者们将该技术应用于He-LiF(001)体系。他们通过根据新数据集分析和完善现有的最佳势能，为He-LiF(001)体系开发了一种新的经验势能。在进行初步的自由粒子模型分析之后，作者们使用精确的紧密耦合散射计算，将现有的势能与新的实验数据集进行比较。两者之间观察到了系统性差异。通过简单变换对现有的势能进行修正，得到了一个与实验数据一致且能完全重现实验数据的精炼势能。他们的技术代表了一种开发非常高精度经验势能以检验第一性原理理论的新方法。
