کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5391157 | 1505170 | 2006 | 6 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Invariance of magnetic-field induced current density to a continuous transformation of the origin of the coordinate system
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موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
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چکیده انگلیسی
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.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Chemical Physics Letters - Volume 421, Issues 1â3, 3 April 2006, Pages 21-26
Journal: Chemical Physics Letters - Volume 421, Issues 1â3, 3 April 2006, Pages 21-26
نویسندگان
Alessandro Soncini, Paolo Lazzeretti, Riccardo Zanasi,