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Local physical quantities for spin based on the relativistic quantum field theory in molecular systems
Author(s) -
Fukuda Masahiro,
Soga Kota,
Senami Masato,
Tachibana Akitomo
Publication year - 2016
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.25102
Subject(s) - physics , spin (aerodynamics) , angular momentum , total angular momentum quantum number , quantum mechanics , quantum , classical mechanics , thermodynamics
Local physical quantities for spin are investigated on the basis of the four‐ and two‐component relativistic quantum theory. In the quantum field theory, local physical quantities for spin such as the spin angular momentum density, spin torque density, zeta force density, and zeta potential play important roles in spin dynamics. We discuss how to calculate these local physical quantities based on the two‐component relativistic quantum theory. Some different types of relativistic numerical calculations of local physical quantities in Li atom and C 6 H 6 are demonstrated and compared. Local physical quantities for each orbital are also discussed, and it is seen that a total local zeta potential is given as a result of some cancellation of large contributions from each orbital. © 2016 Wiley Periodicals, Inc.