Abstract
The hydrogen molecule ground state has been studied for a long time by valence theorists. Comparison with experiment has been limited to the energy, bond distance, vibration frequency, and the electric and magnetic polarizabilities. Recent radio-frequency experiments on hydrogen have yielded new quantities, the nuclear magnetic shielding constant, the spin-spin coupling constant, and the electric field gradient at the nucleus. In this paper, variation methods are described for the calculation of the new types of polarizability. These methods can be applied to more complex molecules and appear to open new possibilities for the semiquantitative interpretation of the results of high-resolution nuclear magnetic resonance. An extensive comparison is made between the experimental quantities and theoretical values using various wave functions. The most important factor affecting the accuracy of the charge density is the use of an effective nuclear charge.
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