A Comparison of the Interacting Quantum Atoms (IQA) Analysis of the Two-Particle Density-Matrices of MP4SDQ and CCSD

Mark A. Vincent; Arnaldo F. Silva; Paul L. A. Popelier

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A Comparison of the Interacting Quantum Atoms (IQA) Analysis of the Two-Particle Density-Matrices of MP4SDQ and CCSD

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

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摘要

Within the quantum topological energy partitioning method called Interacting Quantum Atoms (IQA) we transition from M?ller- 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 M?ller- 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.

机译：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M？ller-PLESET（MP4SDQ）到CCSD，使用非收缩基集6-31++G（2d，2p）计算一组氢化物、双原子、一些简单分子和非共价键合络合物的原子内和原子间电子关联能。CCSD-IQA允许对原子-电子关联进行比M？ller-PLESET，它返回的IQA贡献与Hartree-Fock对应项相同，除了两个电子项。CCSD-IQA分析返回的键和其他原子间关联能通常比MP4SDQ值大得多。在水团簇中检测到了清晰的能量转移模式，包括原子内和原子间的关联能。CCSD测定氧的原子内关联能在供氢时下降15 kJ·mol-1，在接受氢时下降25 kJ·mol-1。

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《Zeitschrift fur Anorganische und Allgemeine Chemie》 |2020年第14期|共8页
作者
Mark A. Vincent; Arnaldo F. Silva; Paul L. A. Popelier;
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作者单位

Manchester Institute of Biotechnology The University of Manchester Manchester M1 7DN UK;

Manchester Institute of Biotechnology The University of Manchester Manchester M1 7DN UK;

Manchester Institute of Biotechnology The University of Manchester Manchester M1 7DN UK;

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原文格式 PDF
正文语种 eng
中图分类化学;
关键词
Interacting Quantum Atoms (IQA) analysis; Two-particle density-matrix (2PDM); Quantum Chemical Topology; Moller-Plesset; MORFI; electron correlation; CCSD; water clusters;

机译：相互作用量子原子（IQA）分析;双粒子密度 - 基质（2pdm）;量子化学拓扑;Moller-Plesset;Morfi;电子相关;CCSD;水簇;

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A Comparison of the Interacting Quantum Atoms (IQA) Analysis of the Two-Particle Density-Matrices of MP4SDQ and CCSD

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