Symmetry-adapted perturbation theory of three-body nonadditivity of intermolecular interaction energy
Symmetry-adapted perturbation theory of three-body nonadditivity of intermolecular interaction energy
复制标题
分子间相互作用能三体非加和性的对称性微扰理论
DOI：
10.1063/1.473831
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发表时间：
1997
影响因子：
4.4
通讯作者：
K. Szalewicz
中科院分区：
文献类型：
--
作者：
V. Lotrich;K. Szalewicz
分子间相互作用的多体对称适应微扰理论已扩展到三个闭壳原子或分子的相互作用。从极化展开式推导出了忽略单体内相关效应的二阶和三阶感应能、三阶感应色散能以及三阶和四阶色散能的非加和性轨道公式。还获得了对三阶色散能的一阶单体内相关校正。对称瑞利-薛定谔能量展开式已用于推导一阶和二阶交换能的轨道公式，忽略单体内相关效应。一阶交换能通过分子间重叠积分中与四次方成比例的项来近似。二阶交换能是通过分子间重叠积分的三次方得出的。
The many-body symmetry-adapted perturbation theory of intermolecular interactions has been extended to the interactions of three closed-shell atoms or molecules. Orbital formulas for the nonadditivity of the second- and third-order induction energies, third-order induction-dispersion energy, and third- and fourth-order dispersion energies with neglect of intramonomer correlation effects have been derived from the polarization expansion. The first-order intramonomer correlation correction to the third-order dispersion energy has also been obtained. The symmetrized Rayleigh–Schrodinger energy expansion has been used to derive orbital formulas for the first- and second-order exchange energies with neglect of intramonomer correlation effects. The first-order exchange energy was approximated by the terms proportional up to the fourth power in the intermolecular overlap integrals. The second-order exchange energy was developed through the third power of the intermolecular overlap integrals.