THE NUCLEAR MAGNETIC SHIELDING AND SPIN-ROTATION CONSTANTS OF THE HYDROGEN MOLECULE
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Date
1995-04-07
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Elsevier
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Abstract
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 paramagnetic 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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Keywords
Hydrogen molecule, Exponentially correlated Gaussian wave function, Nuclear magnetic shielding, Spin-rotation constant
Citation
CHEMICAL PHYSICS LETTERS Volume: 236 Issue: 1-2 Pages: 19-23