Interpreting Compton anisotropy of ice I-h: A cluster partitioning method

Article

关键词: HYDROGEN-BOND;    MOLECULAR CALCULATIONS;    MOMENTUM DENSITY;    ELECTRON-DENSITY;    BASIS SETS;    SCATTERING;    COVALENCY;    ATOMS;   

DOI  :  10.1103/PhysRevB.65.235115

来源: SCIE

【 摘 要 】

We propose a simple cluster-based method with application to calculations of Compton profile anisotropies of ice. The convergence of the method is checked with respect to Crystal95 results. Increasing both basis-set quality and cluster sizes results in a decrease of the magnitude of theoretical Compton anisotropies. The agreement with experimental data is therefore improved towards previously calculated anisotropies. Moreover, analyzing directional autocorrelation functions shows an evidence for both antibonding and polarization effects.

【 授权许可】

Free