反響理論の再起動
Eric D Glendening1, Clark R Landis2, Frank Weinhold2
1Department of Chemistry and Physics , Indiana State University , Terre Haute , Indiana 47809 , United States.
Journal of the American Chemical Society
|February 12, 2019
まとめ
自然共鳴理論 (NRT) は化学結合を理解するための強力な計算方法を提供します. 近年の凸プログラミングの進歩により,共振重度の効率的な計算が可能になり,様々な化学現象の予測が改善されました.
科学分野:
- 量子化学について
- 化学結合理論
- コンピュータ化学
背景:
- 共振理論は複雑な歴史を持ち,様々な物理や化学の概念から進化しました.
- 20世紀半ばに支配的な化学結合のパラダイムとなった.
- 代替案として
- 自然
- ローカライズされたルイスと共鳴構造の概念に至った.
研究 の 目的:
- 自然共鳴理論 (NRT) の発展を概説する.
- 最近の NRT 計算技術の進歩を強調するためです
- 様々な化学システムにNRTの適用性を実証する.
主な方法:
- NRTの半経験的および初期的な製法を開発する.
- 1990年代に多構造的NRTへの一般化.
- NRTの変数問題を解くために効率的な凸プログラミングの方法の適用.
主要な成果:
- コンベックスプログラミングは,計算コストを削減して,実証的に最適な共振重量を提供します.
- NRTの方法論は,広範な化学応用のために"再起動"されています.
- 図示的な応用には,安定した種,移行状態,無機相互作用,および移転現象が含まれる.
結論:
- 効率的な凸なプログラミング方法は,NRTの以前の数値的な制限を克服しました.
- NRTは化学の共鳴現象を研究する多岐にわたるツールです
- この方法論は有機分子から無機物質まで多様なシステムに適用できます.
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