Ab Initio Studies on the [Os(PR3)4H(H2)]+ System

Abstract

Abstract: 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.

Key words: Dihydrogen complexes, Isomer, Effective core potential

LI Xue-kui, SUN Chia-zhong, Keiji Morokuma. Ab Initio Studies on the [Os(PR₃)₄H(H₂)]⁺ System[J]. Chemical Research in Chinese Universities, 1993, 9(4): 339-344.

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Ab Initio Studies on the [Os(PR₃)₄H(H₂)]⁺ System

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