【摘 要】
：
The d10-d10 and d10-s2 closed-shell interaction have been extensively studied in theoretical chemistry.There is still little known about the d10-σ interaction.In this work,we constructed XAuH2(X = F,C
【机 构】
：
Department of Chemistry,Anhui University,Hefei,Anhui,230601,P.R.China
论文部分内容阅读
The d10-d10 and d10-s2 closed-shell interaction have been extensively studied in theoretical chemistry.There is still little known about the d10-σ interaction.In this work,we constructed XAuH2(X = F,Cl,Br,I),the structural optimization for the XAuH2(X = F,Cl,Br,I) molecules are performed using the TPSSh functional with a def2qzvp basic set.
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