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The nuclear magnetic shielding and spin-rotation constants of the hydrogen molecule

✍ Scribed by Jacek Komasa; Jacek Rychlewski; William T. Raynes

Publisher
Elsevier Science
Year
1995
Tongue
English
Weight
435 KB
Volume
236
Category
Article
ISSN
0009-2614

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✦ Synopsis

The variation-perturbation method, employing an explicitly correlated basis set in the form of Gaussian functions with exponential correlation factors, has been used to calculate the paramagnelic component of the nuclear magnetic shielding and the electronic contribution to the spin-rotation constant for the hydrogen molecule in its ground state. The diamagnetic components of the shielding tensor have also been computed. The computations have been performed for three internuclear distances in the vicinity of equilibrium. A comparison of the calculated quantities, which are of high accuracy, with the experimental data reveals a small but significant discrepancy between theory and experiment.

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