Momentum density isotropic Compton profiles

IV. OBTAINING MOMENTUM DENSITIES A. Isotropic Compton Profiles... 

Fig. 24. Radial momentum densities l p) and isotropic Compton profiles J(q) for the o-and ir states of the H2+ system. All values in atomic units. [Reproduced from Koga et al, 1982.]...

Within the impulse approximation, the gas-phase Compton profile Jo q) is related [185,186] to the isotropic momentum density by... 

The Fourier transforms of Eq. (51) can be performed in closed form for most commonly used basis sets. Moreover, formulas and techniques for the computation of the spherically averaged momentum density, isotropic and directional Compton profiles, and momentum moments have been worked out for both Gaussian- and Slater-type basis sets. Older work on the methods and formulas has been summarized in a review article by Kaijser and Smith [79]. A bibliography of more recent methodological work can be found in another review article [11]. Advantages and disadvantages of various types of basis sets, including many unconventional ones, have been analyzed from a momentum-space perspective [80-82]. Section 19.7 describes several illustrative computations chosen primarily from my own work for convenience. 

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