University Chemical Laboratory, Lensfield Road, Cambridge CB2 1EW, U.K., and University College London, 20 Gordon Street, London WC1H 0AJ, U.K.
J Chem Theory Comput. 2008 Jan;4(1):19-32. doi: 10.1021/ct700105f.
In part 1 of this two-part investigation we set out the theoretical basis for constructing accurate models of the induction energy of clusters of moderately sized organic molecules. In this paper we use these techniques to develop a variety of accurate distributed polarizability models for a set of representative molecules that include formamide, N-methyl propanamide, benzene, and 3-azabicyclo[3.3.1]nonane-2,4-dione. We have also explored damping, penetration, and basis set effects. In particular, we have provided a way to treat the damping of the induction expansion. Different approximations to the induction energy are evaluated against accurate SAPT(DFT) energies, and we demonstrate the accuracy of our induction models on the formamide-water dimer.
在这篇由两部分组成的调查的第一部分中，我们为构建中等大小有机分子簇的感应能的精确模型奠定了理论基础。在本文中，我们使用这些技术为一组代表性分子（包括甲酰胺、N-甲基丙酰胺、苯和 3-氮杂双环[3.3.1]壬烷-2,4-二酮）开发了各种精确的分布式极化率模型。我们还探讨了阻尼、穿透和基组效应。特别是，我们提供了一种处理感应扩展阻尼的方法。我们根据准确的 SAPT(DFT)能量评估了不同的感应能近似值，并在甲酰胺-水二聚体上展示了我们感应模型的准确性。
