Theoretical prediction of the noble gas complexes HeAuF and NeAuF

作     者：CHEN Rong ZHU Hua XIE DaiQian YAN GuoSen 

作者机构：School of ChemistrySichuan UniversityChengdu 610064China State Key Laboratory of BiotherapySichuan UniversityChengdu 610064China Institute of Theoretical and Computational ChemistryKey Laboratory of Mesoscopic ChemistrySchool of Chemistry and Chemical EngineeringNanjing UniversityNanjing 210093China 

出 版 物：《Science China Chemistry》 (中国科学（化学英文版）)

年 卷 期：2009年第52卷第11期

页      面：1987-1990页

核心收录：

学科分类：081704[工学-应用化学] 07[理学] 08[工学] 0817[工学-化学工程与技术] 0703[理学-化学] 070301[理学-无机化学] 

基　　金：Supported by the National Natural Science Foundation of China (Grant No. 20403011) 

主　　题：HeAuF NeAuF structure stability 

摘      要：Ab initio calculations were carried out to investigate the structures and the stability of the noble gas complexes HeAuF and NeAuF through MP2 and CCSD(T) *** HeAuF was predicted to have a linear structure with weak He-Au covalent bonding,the distance of which is closer to the covalent limit in comparison with the corresponding van der Waals *** dissociation energy with respect to He + AuF was found to be 24 and 26 kJ·mol-1 at the CCSD(T)/basis set B and B levels,***,similar calculations for NeAuF indicate that NeAuF is not a stable species.