Atoms and Molecules A Momentum Space Perspective

Chemical Reactivity Theory A Density Functional View 

The atomic and molecular wave functions are usually described by a linear combination of either Gaussian-type orbitals (GTO) or Slater-type orbitals (STO). These expressions need to be multiplied by a center dependent factor expf ip-A). Further the STOs in momentum space need to be multiplied by Yim(6p, f p). Examining the expressions [4], one notices the Gaussian nature of the GTOs even after the FT. The STOs are significantly altered on FT. From the expressions in Table 5.1, STOs are seen to exhibit a decay which is the decay of the slowest Is 

Expressions for GTO in Cartesian Momentum Coordinates and STO in Spherical Polar Momentum Space Coordinates GTO STO 

FIGURE 5.2 The s, px, d , dAX Gaussian functions with exponent a =1.0 in momentum space. For px, the function is imaginary. The isosurfaces for 0.01 a.u. are given. 

The many-particle momentum space wave function, P2, P3. P/v) is 

---