A Comparison of the Interacting Quantum Atoms (IQA) Analysis of the Two‐Particle Density‐Matrices of MP4SDQ and CCSD,Zeitschrift für anorganische und allgemeine Chemie

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A Comparison of the Interacting Quantum Atoms (IQA) Analysis of the Two‐Particle Density‐Matrices of MP4SDQ and CCSD
Zeitschrift für anorganische und allgemeine Chemie ( IF 1.1 ) Pub Date : 2020-06-22 , DOI: 10.1002/zaac.202000169
Mark A. Vincent _{1,

2} , Arnaldo F. Silva _{1,

2} , Paul L. A. Popelier _{1,

2}

Affiliation

Within the quantum topological energy partitioning method called Interacting Quantum Atoms (IQA) we transition from Møller‐Plesset (MP4SDQ) to CCSD in calculating intra‐ and interatomic electron correlation energies for a set of hydrides, diatomics, a few simple molecules and non‐covalently bonded complexes, using the uncontracted basis set 6‐31++G(2d,2p). CCSD‐IQA allows a more rigorous analysis of atomic electron correlation than that offered by Møller‐Plesset, which returns IQA contributions that are identical to Hartree–Fock counterparts except for two‐electron terms. The CCSD‐IQA analysis returns bond and other interatomic correlation energies that are typically much larger in magnitude than the MP4SDQ values. Crisp patterns of energy transferability are detected in water clusters, both for intra‐atomic and interatomic correlation energies. CCSD determines that the intra‐atomic correlation energy of an oxygen drops by 15 kJ·mol^–1 for donating a hydrogen and by 25 kJ·mol^–1 for accepting a hydrogen.

中文翻译：

MP4SDQ和CCSD的两粒子密度矩阵的相互作用量子原子（IQA）分析的比较

在称为相互作用量子原子（IQA）的量子拓扑能量分配方法中，我们从Møller-Plesset（MP4SDQ）转换为CCSD，以计算一组氢化物，双原子，一些简单分子和非共价原子的原子内和原子间电子相关能键合复合物，使用非合同基集6-31 ++ G（2d，2p）。与Møller-Plesset提供的分析相比，CCSD-IQA能够对原子电子相关性进行更严格的分析，后者返回的IQA贡献与Hartree-Fock的对等物相同，除了两电子项。CCSD-IQA分析返回的键和其他原子间相关能通常在大小上比MP4SDQ值大得多。在水簇中检测到了原子内和原子间相关能的脆性能量转移模式。· mol ^–1用于提供氢，摩尔^数为25 kJ · mol ^–1用于提供氢。

更新日期：2020-06-22

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