Table 3 The experimental values of the kinetic energy of protons, carbon, and nitrogen nuclei for the powder sample of melamine of mass M = 2.298 g contrasted with the ab initio predictions from the HLD and AIMD simulations, both obtained from the isotropic Gaussian model of the nuclear momentum distribution using Eq. 20.
Nucleus | HLD prediction | AIMD prediction | Isotropic Gaussian fit |
|---|---|---|---|
H | 160.5 | 169.5 | 147.5 ± 1.2 |
C | 95.8 | 104.9 | 44.2 ± 17.3 |
N | 75.3 | 89.9 | 72.2 ± 13.6 |
