An ab initio study on the insertion of radon atoms into hypohalous acids

作者：Shen Tingting; Huang Zhengguo^*; Guo Lingfei; Wang Hongke

来源：Inorganica Chimica Acta, 2012, 386: 68-72.

DOI：10.1016/j.ica.2012.02.007

• Noble-gas hydride
• Ab initio
• Anharmonicity
• Bonding
• Transition state
• Localized molecular orbital energy decomposition analysis (LMO-EDA)

The noble-gas molecules, HRnOX (X = F, Cl, Br or I), have been investigated by ab initio method. Equilibrium geometry, harmonic and anharmonic frequencies, partial charges and bond orders are calculated. The H-Rn stretching mode is predicted to be the most intense band and has a large anharmonicity. The two-body decomposition reaction is exothermic and lead to products of Rn + HOX, while the three-body decomposition reaction is endothermic with respect to the neutral decomposition products (H + Rn + OX). Moreover, HRnOX is kinetically stable with respect to the decomposition reactions due to the enough high energy barriers, which indicates the possibility to identify these HRnOX compounds in noble-gas matrices. The bonding in HRnOX is studied using the Lowdin population analysis and the localized molecular orbital energy decomposition analysis (LMO-EDA) method at the MP2 level of theory. It is found that HRnOX is a typical ionic bond, denotes as (HRn)(+)(OX), and the main contribution comes from the electrostatic interaction between (HRn)(+) and (OX).

• 出版日期2012-5-15
• 单位天津师范大学