The multipole moment expansion solvent continuum model: a brief review
The multipole moment expansion solvent continuum model: a brief review
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多极矩膨胀溶剂连续体模型：简要回顾
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发表时间：
2008
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通讯作者：
M. Ruiz‐López
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作者：
M. Ruiz‐López
多极矩膨胀溶剂连续介质模型是我集团三十多年来发展起来的。1973年，里纳尔迪和里维尔的一篇先驱论文提供了第一个自一致的反应场模型，允许在量子力学计算中加入溶剂化效应。本章的目的不是对该方法及其应用进行详尽的审查，而是总结过去三十年中取得的主要发展，并讨论该方法的一些特殊性及其潜力。本文将详细讨论溶剂化能收敛的问题。并与其他极化连续介质模型进行了比较。
The multipole moment expansion solvent continuum model is being developed by our group for more than 30 years . A pioneer paper by Rinaldi and Rivail in 1973 provided the first self-consistent reaction field model, allowing incorporation of solvation effects in quantum mechanical calculations. It is not the aim of this chapter to make an exhaustive review of the method and its applications, but rather to summarize the main developments achieved during the last three decades and to discuss some particularities of the approach and its potentialities. The question of the solvation energy convergence will be discussed in some detail. Comparison with other polarizable continuum models will be presented too.