Computational Analysis of Exotic Molecular and Atomic Vibrations in Ice XV.

ABSTRACT: It is always difficult to assign the peaks of a vibrational spectrum in the far-infrared region. The two distinct peaks seen in many ice phases are still a mystery to date. The normal modes of ice XV were calculated using the CASTEP code based on first-principles density functional theory. On the basis of vibrational modes analysis, we divided the translational modes into three categories: four-bond vibrations, which have the highest energy levels; two-bond vibrations, which have medium levels of energy; and relative vibrations between two sublattices, which have the lowest energy. Whale et al. found that some intramolecular stretching modes include the isolated vibration of only one O-H bond, whereas the others do not vibrate in ice XV. We verified this phenomenon in this study and attrib

SUBMITTER: Qin XL 

PROVIDER: S-EPMC6749349 | biostudies-literature | 2019 Aug

REPOSITORIES: biostudies-literature