Theoretical study models vibrational and rotational effects on nuclear magnetic shielding in H2, HD, and D2 molecules, highlighting improved computational frameworks for magnetic resonance theory.
Nuclear shielding theory is reviewed. General expressions are developed for the shielding using an extension of the Chan- Das formalism, including vibration and rotation. The James Coolidge wave functions by Kolos and Roothaan for H2 are employed. The electronic integrals for the diamagnetic part of the shielding are reduced to well-known functions. Flowcharts are presented to outline machine computation.
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Robert Reagan Gilman (2026) studied this question.
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