作者
Mark A Vincent, Arnaldo F Silva, James L McDonagh, Paul LA Popelier
发表日期
2018/4/15
期刊
International Journal of Quantum Chemistry
卷号
118
期号
8
页码范围
e25519
简介
We examine, for the first time, the effects of higher orders of Møller–Plesset perturbation theory on the individual atoms within a molecule and the bonds between them, via the topological energy partitioning method of interacting quantum atoms. In real terms (i.e., not by absolute value) MP3 decreases the correlation energy of a bond, and MP4SDQ also decreases the energy of the atoms at either end of the bond. In addition, we investigated long‐range through‐space dispersive effects on a H2 oligomer. Overall, MP3 is the largest correction to the correlation energy, and most of that energy is allocated to chemical bonds, reducing their values in actual terms. The MP4SDQ bond correlation correction, despite being relatively small, tends to have two effects: (i) for small or negative correlation energies MP4SDQ tends to decrease the bond correlation values even more, and (ii) for large (positive) bond correlation …
引用总数
20182019202020212022202353412
学术搜索中的文章