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Closed-form ground state expression for the chemical shift tensor
Journal article   Peer reviewed

Closed-form ground state expression for the chemical shift tensor

J Herzfeld
Chemical physics letters, Vol.142(6), pp.469-471
12/25/1987

Abstract

Steepest-descent perturbation theory is used to derive an equation for the chemical shift tensor elements that requires neither any knowledge of the excited states of the molecule nor an explicit calculation of the molecular wavefunction in the presence of the applied magnetic field. This result is compared to the ground state expression derived earlier from the average energy approximation.

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