オーロフィリック相互作用の準相対的密度機能的研究
Shu-Guang Wang1, W H Eugen Schwarz
1Theoretical Chemistry Group, Department of Chemistry, School of Chemistry and Chemical Technology, Shanghai Jiao Tong University, 200 240 Shanghai, China.
Journal of the American Chemical Society
|January 30, 2004
まとめ
この研究は,計算的方法を使用して,金 (I) クラスターにおける金-金結合を調査します. 単純な局所密度関数は,距離とエネルギーの合理的な見積もりを提供し,金化合物の初期調査に有用であることが証明されています.
科学分野:
- コンピューティング・ケミストリー
- 無機化学 無機化学とは
- 量子化学とは,量子化学である.
背景:
- オーロフィル結合,またはAu10−Au10の相互作用は,金化学において極めて重要です.
- これらの金属性結合を理解するには,正確な計算方法が必要です.
- 密度関数アプローチは広く使用されていますが,分散力に関する制限があります.
研究 の 目的:
- 金 ((I) 種におけるオロフィリック相互作用の結合メカニズムを調査する.
- Au-Au結合を記述するための様々な初期および密度関数理論 (DFT) 方法の性能を評価する.
- ゴールドクラスター化合物の研究のために異なるDFT機能の適用性を評価する.
主な方法:
- Ab initio Hartree-Fock (HF) と Møller-Plesset 乱理論 (MP2) による計算である.
- 5つの異なる密度関数アプローチの適用.
- 15ゴールドの計算 (((I) 分子系.
主要な成果:
- 1電子 (静電,極化,電荷移転,軌道干渉) と2電子 (相関,分散) の効果の両方が,アオロフィール結合に大きく寄与する.
- 単純な局所密度関数 (LDF) は,大きな標準偏差にもかかわらず,黄金 (I) クラスターにおける均衡距離とオーロフィリック相互作用エネルギーの合理的な見積もりを提供します.
- 黄金のグラデント修正DFT関数および大型コア擬似ポテンシャルはこのタイプの結合には推奨されません.
結論:
- 局所密度関数は,黄金のクラスター化合物の予備調査調査に適しています.
- オーロフィリック結合の正確なシミュレーションには,電子相関と分散効果を慎重に考慮する必要があります.
- 金属性相互作用における長距離分散力を正確に捉えるために,DFT機能のさらなる開発が必要になるかもしれません.
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