Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
5391157 | Chemical Physics Letters | 2006 | 6 Pages |
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.
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Alessandro Soncini, Paolo Lazzeretti, Riccardo Zanasi,