重アクティニドにおける共性結合の起源について
Morgan P Kelley1, Jing Su1, Matthew Urban2
1Theoretical Division, Los Alamos National Laboratory , Los Alamos, New Mexico 87545, United States.
Journal of the American Chemical Society
|June 29, 2017
まとめ
重いアクティニド複合体は,5f軌道エネルギー変性による共振性の増加を示している. 重いアクティニド結合を 誘発していることを示しています
科学分野:
- 無機化学
- アクチニド化学
- コンピュータ化学
背景:
- 遅いアクティニドは初期のアクティニドよりも大きな共用性を示すが,その根本的な理由は不明である.
- このシフトを理解することは アクチニドの行動の予測と操作に不可欠です
研究 の 目的:
- 重いアクチニド複合体における共性相互作用の増加の起源を調査する.
- アクティニド・ディピコリネート複合体を分析して,共性に影響を与える要因を特定する.
主な方法:
- アクティニド・ディピコリネート複合体の安定性定数
- アクチニド5f軌道とリガンド分子軌道間のエネルギー変異と相関する安定性.
主要な成果:
- 重いアクティニド (Bk,Cf) と軽いアクティニド (Am,Cm) の安定常数におけるわずかな増加が観察された.
- An5f軌道とBkとCfの二コリネート分子軌道との エネルギー変異の有意な増加を発見した.
- 軌道が混じり合って 協和性が生じます
結論:
- 重いアクティニドのコヴァレンスの増加は,その5f軌道とリガンド軌道の変性から生じる.
- 空間的軌道の重なりではなく エネルギーの退化がこれらのシステムのコヴァレンスの主要な要因です
- 重いアクティニドは,5f軌道特性により,エネルギー変性による共振性を研究するのに理想的です.
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