Topological models of magnetic field induced current density field in small molecules

被引：23

作者：

Pelloni, Stefano ^{[1
]}

Lazzeretti, Paolo ^{[1
]}

Zanasi, Riccardo ^{[2
]}

机构：

[1] Univ Modena, Dipartimento Chim, I-41100 Modena, Italy

[2] Univ Salerno, Dipartimento Chim, I-84084 Fisciano, SA, Italy

来源：

THEORETICAL CHEMISTRY ACCOUNTS | 2009年 / 123卷 / 3-4期

关键词：

RING CURRENT MODEL; QUANTUM-MECHANICAL STREAMLINES; HARTREE-FOCK CALCULATIONS; GAUGE-ORIGIN PROBLEM; NMR CHEMICAL-SHIFTS; CONTINUOUS TRANSFORMATION; CURRENT DISTRIBUTIONS; LOCALIZED QUANTITIES; QUANTIZED VORTICES; SUSCEPTIBILITIES;

D O I：

10.1007/s00214-009-0530-3

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：

Three-dimensional models of the quantum mechanical current density induced in the electrons of LiH, BeH2, and CO2 molecules by a magnetic field applied perpendicularly to the bond axis have been constructed at the Hartree-Fock level of accuracy. The topological features of the current density vector field are described via a stagnation graph that contains the isolated points and the lines at which the current vanishes, and by planar and spatial streamline plots.

引用

页码：353 / 364

页数：12

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