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
收藏
页码：353 / 364
页数：12
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