Ontology highlight
ABSTRACT:
SUBMITTER: Cao JW
PROVIDER: S-EPMC6749557 | biostudies-literature | 2019 Aug
REPOSITORIES: biostudies-literature
Cao Jing-Wen JW Chen Jia-Yi JY Qin Xiao-Ling XL Zhu Xu-Liang XL Jiang Lu L Gu Yue Y Yu Xu-Hao XH Zhang Peng P
Molecules (Basel, Switzerland) 20190828 17
The vibrational spectrum of ice II was investigated using the CASTEP code based on first-principles density functional theory (DFT). Based on good agreement with inelastic neutron scattering (INS), infrared (IR), and Raman experimental data, we discuss the translation, libration, bending, and stretching band using normal modes analysis method. In the translation band, we found that the four-bond and two-bond molecular vibration modes constitute three main peaks in accordance with INS ranging fro ...[more]