Title of article
Invariance of magnetic-field induced current density to a continuous transformation of the origin of the coordinate system
Author/Authors
Soncini، نويسنده , , Alessandro and Lazzeretti، نويسنده , , Paolo and Zanasi، نويسنده , , Riccardo، نويسنده ,
Issue Information
روزنامه با شماره پیاپی سال 2006
Pages
6
From page
21
To page
26
Abstract
The quantum mechanical current density induced by a magnetic field in the electrons of a molecule evaluated via theoretical schemes based on ‘continuous transformation of the origin of the current density’ (CTOCD), is independent of the origin of the coordinate system, irrespective of other approximations retained in the calculation. Nuclear magnetic shieldings determined by continuous transformation of the origin of the current density are intrinsically origin independent. These statements are also proven for damped CTOCD schemes. Integral conditions for charge-current conservation, equivalent to those for gauge invariance, are satisfied exactly within CTOCD methods for symmetry reasons, e.g., for centrosymmetric molecules.
Journal title
Chemical Physics Letters
Serial Year
2006
Journal title
Chemical Physics Letters
Record number
1917909
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