Bonding analysis for NgMOH (Ng=Ar, Kr and Xe; M=Cu and Ag)

作者：Zhang Ping Xia; Zhao Yong Fang^*; Hao Feng You; Zhang Guo Hua; Song Xiu Dan; Li Xin Ying

来源：Molecular Physics, 2008, 106(8): 1007-1014.

DOI：10.1080/00268970802060690

• NgMOH (Ng = Ar, Kr and Xe
• M = Cu and Ag)
• geometrical structure and stability
• noble-gas-coinage-metal bonding
• ab initio

The structures and stabilities of a new class of species, noble-gas-coinage-metal hydroxides NgMOH (Ng = Ar, Kr and Xe; M = Cu and Ag), are investigated at the MP2 theoretical level. All species are found to be in Cs symmetry with an approximate linear Ng-M-O moiety. The noble-gas-coinage-metal bond lengths are in the range of the respective covalent and van der Waals limits, showing a different degree of approach to the former along the series Ar-Kr-Xe for Ng-Cu and Ng-Ag bonds, respectively. The dissociation energies of noble-gas-coinage-metal bonds are relatively large as compared to the van der Waals complexes. Besides the charge-induced dipole contribution, other effects - higher-order charge-induction energies, dispersion interaction, etc., should be considered to explain the noble-gas-coinage-metal bonding mechanism. The present results suggest that the title species are stable enough to be prepared experimentally.

• 出版日期2008
• 单位哈尔滨工业大学