Interacting Quantum Atoms Method for Crystalline Solids

被引：9

作者：

Crespo, Daniel Menendez ^{[2
]}

Wagner, Frank Richard ^{[2
]}

Francisco, Evelio ^{[1
]}

Pendas, Angel Martin ^{[1
]}

Grin, Yuri ^{[2
]}

Kohout, Miroslav ^{[2
]}

机构：

[1] Univ Oviedo, Dept Quim Fis & Analit, Oviedo 33006, Spain

[2] Max Planck Inst Chem Phys Fester Stoffe, D-01187 Dresden, Germany

来源：

JOURNAL OF PHYSICAL CHEMISTRY A | 2021年 / 125卷 / 40期

关键词：

X-RAY-DIFFRACTION; 2-ELECTRON INTEGRATIONS; CORRELATION-ENERGY; BIPOLAR EXPANSION; ELECTRON; DENSITY; CHEMISTRY; SCHEME; CARBON;

D O I：

10.1021/acs.jpca.1c06574

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

An implementation of the Interacting Quantum Atoms method for crystals is presented. It provides a real space energy decomposition of the energy of crystals in which all energy components are physically meaningful. The new package ChemInt enables one to compute intra-atomic and inter-atomic energies, as well as electron population measures used for quantitative description of chemical bonds in crystals. The implementation is tested and applied to characteristic molecular and crystalline systems with different types of bonding.

引用

页码：9011 / 9025

页数：15

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