量子化学在溶液中:五十周年纪念
Manuel F Ruiz-López1, Jean-Louis Rivail1
1Laboratoire de Physique et Chimie Théoriques, UMR CNRS 7019, University of Lorraine, CNRS, BP 70239, 54506, Vandoeuvre-lès-Nancy, France.
概括
50年前开发的介电连续模型将溶剂效应纳入了量子力学. 这些模型现在在计算化学中广泛用于各种应用.
科学领域:
- 计算化学的计算化学
- 量子力学就是量子力学.
- 物理化学 物理化学
背景情况:
- 介电连续模型是50年前开发的.
- 这些模型涉及量子力学计算中的溶剂效应.
- 连续模型在计算化学中得到了广泛采用.
研究的目的:
- 为介电连续模型提供历史背景.
- 突出这些模型在计算化学中的意义.
- 审查它们在各种应用中的常规使用情况.
主要方法:
- 对介电连续模型历史发展的回顾.
- 讨论包含溶剂效应的自相一致场方程.
- 检查这些模型的演变和应用.
主要成果:
- 介电连续模型是50年前首次引入的.
- 第一个具有溶剂效应的自相一致场方程是在1973年报告的.
- 这些模型现在是计算化学中的标准工具.
结论:
- 连续模型有着丰富的历史,跨越50年.
- 它们在量子力学计算中的整合非常成功.
- 这些模型对于广泛的计算化学应用是必不可少的.
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