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Relativistic effects on the NMR shielding tensor


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Development of perturbation-theoretical approach to the relativistic effects on molecular properties, such as the nuclear magnetic shielding tensor, requires analytical work on the formulation of the theory, implementation of the relevant quantum mechanical operators to quantum chemical software, and verification of the theory by application calculations. For example, our approach neatly reproduces the shielding constant of noble gases obtained by much more elaborate 4-component methods. Figure courtesy of Pekka Manninen.


[University of Oulu] > [Faculty of Sciences] > [Dept. of Physics] >  

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