Picture change error in quasirelativistic electron/spin density, Laplacian and bond critical points

被引：9

作者：

Bucinsky, Lukas ^{[1
]}

Kuckova, Lenka ^{[1
]}

Malcek, Michal ^{[1
]}

Kozisek, Jozef ^{[1
]}

Biskupic, Stanislav ^{[1
]}

Jayatilaka, Dylan ^{[2
]}

Buechel, Gabriel E. ^{[3
,4
,5
]}

Arion, Vladimir B. ^{[3
]}

机构：

[1] Slovak Univ Technol Bratislava, FCHPT, Inst Phys Chem & Chem Phys, SK-81237 Bratislava, Slovakia

[2] Univ Western Australia, Dept Chem, Crawley, WA 6009, Australia

[3] Univ Vienna, Inst Inorgan Chem, A-1090 Vienna, Austria

[4] King Abdullah Univ Sci & Technol, Div Phys Sci & Engn, Thuwal, Saudi Arabia

[5] King Abdullah Univ Sci & Technol, KAUST Catalysis Ctr, Thuwal, Saudi Arabia

来源：

CHEMICAL PHYSICS | 2014年 / 438卷

关键词：

Laplacian; 2-Component; Electron density; Picture change error; Bond critical point; CORRELATED MOLECULAR CALCULATIONS; GAUSSIAN-BASIS SETS; ZETA BASIS-SETS; TOPOLOGICAL ANALYSIS; QUANTUM-THEORY; SPIN-DENSITY; TRIPLE-ZETA; ORDER; ATOMS; LOCALIZATION;

D O I：

10.1016/j.chemphys.2014.04.013

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：

The change of picture of the quasirelativistic Hartree-Fock wave functions is considered for electron/spin densities, the negative Laplacian of electron density and the appropriate bond critical point characteristics from the Quantum Theory of Atoms In Molecules (QTAIM). [OsCl5(Hpz)] and [RuCl5(NO)](2) transition metal complexes are considered. Both, scalar relativistic and spin-orbit effects have been accounted for using the Infinite Order Two Component (IOTC) Hamiltonian. Picture change error (PCE) correction in the electron and spin densities and the Laplacian of electron density are treated analytically. Generally, PCE is found significant only in the core region of the atoms for the electron/ spin density as well as Laplacian. (C) 2014 Elsevier B. V. All rights reserved.

引用

页码：37 / 47

页数：11

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