title: A comparative DFT study of the structure and vibration spectra of the intermediate of the OCS heterogeneous reaction.
abstract: Density functional theory (DFT) calculations using the different functional of PBE1PBE, PBEPBE, LSDA, B3LYP, MPW1PW91, B3P86 and B3PW91 have been carried out to study the adsorption of HCO(3)(-) species on the Al(2)O(3) catalyst. The geometrical structures and vibration spectra were obtained using DFT and compared with the corresponding experimental values. Theoretical calculations show that the calculated IR spectra for PBE1PBE and MPW1PW91 method are in good agreement with the experimental spectroscopic results.
authors: Institute of Watershed Science and Environmental Ecology, Wenzhou Medical College, Zhejiang 325035, China. gaohongw369@hotmail.com
authors: Hongwei
authors: H
authors: Gao
authors: Yue
authors: Y
authors: Yang
authors: Lekun
authors: L
authors: Liu
mesh_terms: D000537:Aluminum Oxide / Q000737:chemistry; D001639:Bicarbonates / Q000737:chemistry; D003198:Computer Simulation; D008956:Models, Chemical; D008968:Molecular Conformation; D010084:Oxidation-Reduction; D011789:Quantum Theory; D013055:Spectrophotometry, Infrared; D013461:Sulfur Oxides / Q000737:chemistry*; D014732:Vibration
chemical_list: D001639:Bicarbonates; D013461:Sulfur Oxides; C010063:carbonyl sulfide; D000537:Aluminum Oxide