Ontology highlight
ABSTRACT:
SUBMITTER: Qin XL
PROVIDER: S-EPMC6749349 | biostudies-literature | 2019 Aug
REPOSITORIES: biostudies-literature
Qin Xiao-Ling XL Zhu Xu-Liang XL Cao Jing-Wen JW Jiang Lu L Gu Yue Y Wang Xue-Chun XC Zhang Peng P
Molecules (Basel, Switzerland) 20190827 17
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 o ...[more]