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Abstract
Previously, rigorous equations, which relate the total energy and interatomic force of a molecular system with the electron density in momentum space, have been derived and applied to the analysis of several interatomic interactions. This approach of momentum density is extended here to the second gradient of the energy with respect to the internuclear distance. It is shown that the second energy gradient, including the harmonic force constant, is also governed by the manner of the electron momentum distribution and the guiding principle of contraction and expansion is valid. The results are illustrated for the interactions in the two lowest states (1∑+g and 3∑+u) of the H2 system.
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