• 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