Calculation of contact densities and Mössbauer isomer shifts utilising the Dirac-exact two-component normalised elimination of the small component (2c-NESC) method

Authors :: Wenli Zou
Michael Filatov
Dieter Cremer
Terutaka Yoshizawa
Source :: Molecular Physics. 117:1164-1171
Publication Year :: 2018
Publisher :: Informa UK Limited, 2018.
Abstract: Utilizing the analytic derivative formalism for the Mossbauer isomer shift in connection with the Dirac-exact two-component Normalized Elimination of the Small Component (2c-NESC) method a new appr...

Subjects :: Physics
010304 chemical physics
Biophysics
Contact density
Spin–orbit interaction
010402 general chemistry
Condensed Matter Physics
01 natural sciences
0104 chemical sciences
Formalism (philosophy of mathematics)
0103 physical sciences
Mössbauer spectroscopy
Physical and Theoretical Chemistry
Atomic physics
nesC
Molecular Biology

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