In order to find the best method of theoretical calculation for the transition metal compounds of the sixth period and predict the structure of the new compounds that can be synthesized experimentally,a series of neutral trinuclear osmium carbonyls Os3(CO)n(n=12,11,10,9) have been studied by three selected density functional theory(DFT) methods with two effective core potential(ECP) basis sets.
采用3种密度泛函方法和2种有效核势基组对中性三核锇羰基化合物Os3(CO)n(n=12,11,10,9)进行理论计算,优化出18个稳定异构体。
