Ab Initio Studies on the [Os(PR_3)_4H(H_2)]^+ System

作     者：LI Xue-kui and SUN Chia-zhong (Institute of Theoretical Chemistry, Jilin University, Changchun, 130023)Keiji Morokuma (Institute for Molecular Science, Myodaiji, Okazaki 444. Japan) 

出 版 物：《Chemical Research in Chinese Universities》 (高等学校化学研究（英文版）)

年 卷 期：1993年第9卷第4期

页      面：339-344页

核心收录：

学科分类：07[理学] 0703[理学-化学] 

主　　题：Dihydrogen complexes Isomer Effective core potential 

摘      要：The [Os(PH3)4H(H2)]+ system was studied using the Gaussian 88 and the energy gradient technique at the restricted Hartree-Fock level under the effective core potential (ECP) approximation. The two different isomers of complex [Os(PH3)4H (H2)] (cis and trans) were optimized, and several orientations of the hydrogen molecule were considered for the cis isomer. When the hydride is placed in the cis position and oriented suitably, there is a strongly attractive effect between it and the molecular hydrogen.