响应理论重启
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
概括
自然共振理论 (NRT) 为理解化学结合提供了一个强大的计算方法. 最近凸编程的进步使得共振权重的有效计算成为可能,改善了各种化学现象的预测.
科学领域:
- 量子化学
- 化学结合理论
- 计算化学
背景情况:
- 响应理论具有复杂的历史,从不同的物理和化学概念中演变.
- 在20世纪中叶,它成为了主要的化学结合模式.
- 一个替代方案
- 自然的
- 路径导致了局部化的易斯和共振结构概念.
研究的目的:
- 概述自然共振理论的发展.
- 为了突出最近的NRT计算进步.
- 证明NRT对各种化学系统的适用性.
主要方法:
- 开发半经验性和初步的NRT配方.
- 在20世纪90年代向多结构性NRT通用化.
- 应用高效的凸式编程方法来解决NRT变量问题.
主要成果:
- 凸起式编程可以在较低的计算成本下提供可证明的最佳共振权重.
- 对于广泛的化学应用而言, NRT 方法已经"重新启动".
- 说明性应用包括稳定物种,过渡状态,无机相互作用和移位现象.
结论:
- 有效的凸起式编程方法克服了NRT以前的数值限制.
- 现在NRT是研究化学共振现象的通用工具.
- 该方法适用于从有机分子到无机材料的各种系统.
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