摘要
铑羰基氢化物的量子化学研究张华北,胡常伟,田安民,鄢国森(四川大学化学系,成都,610064)关键词铑羰基氢化物,从头算相对论有效芯势,振动光谱,几何结构实验表明,铑能催化合成气加氢形成多种产物[1],该反应所生成的活性中间物──铑羰基氢化物的红外光...
The electronic and geometric structures,the vibrational frequencies and the intensities of a series of rhodium carbonly hydride species were investigated by use of the ab initio calculation. It was predicted that the rhodium carbonyl hydride species containning 1,2 and 3 hydrogen atoms could exist during the hydrogenation of CO or CO2 on Rh catalyst.H atom was tending to exclude CO out of the systems when the number of H in the system increased. In all the calculated rhodium carbonyl species, the most intensive vibrational mode,the intensity of which increased with increasing H coadsorbed, was caused by Rh-H vibration other than C-O, while an obvious counterside effect usually observed in complex compound was seen in(H)3 RhCO[Cs].The redshift of CO+H2Rh system from 2050 cm-1 to about 2000 cm-1 observed in experiments might be caused by the vibration of Rh-H instead of that of C-O,the intensity of which was predicted to blue shift and diminish with increasing H number in the rhodium carbonyl hydride species.
出处
《高等学校化学学报》
SCIE
EI
CAS
CSCD
北大核心
1995年第4期626-628,共3页
Chemical Journal of Chinese Universities
基金
国家教育委员会博士点专项科研基金
国家自然科学基金
关键词
铑羰基
氢化物
从头算
结构
量子化学
hodium carbonyl hydride,Ab initio RECP,Vibrational spectrum, Geometricalstructure