Data for Configuration of Ammonia on Cu{311}: Infrared Spectroscopy and First-Principles Theory
收藏DataCite Commons2024-12-17 更新2024-08-25 收录
下载链接：
https://www.repository.cam.ac.uk/handle/1810/363285
下载链接
链接失效反馈官方服务：
资源简介：
This archive contains output files from CASTEP Density Functional calculations, containing vibrational data (unscaled eigenfrequencies and normalised eigendisplacements) for various small molecules (carbon monoxide, ammonia, amine, hydrazine, urea, and formamide) in the gas phase and adsorbed on Cu{311}. The files are in human-readable plain text, conforming to the *.phonon format utilised by CASTEP. They are also readable by the open source code Jmol, which permits easy visualisation of vibrational modes. A readme file details the correspondence between the files provided here and the adsorption models described in the associated paper.
提供机构：
Apollo - University of Cambridge Repository
创建时间：
2024-01-12
