Table 5 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 compared with ab initio predictions from the HLD simulations.
Nucleus | HLD prediction | Multivariate Gaussian fit | Isotropic Gaussian fit | ||||
|---|---|---|---|---|---|---|---|
\( E_k (x) \) | \(E_k (y)\) | \(E_k (z)\) | \(E_k (x)\) | \(E_k (y)\) | \(E_k (z)\) | \(E_k\) | |
H | 32.8 | 75.4 | 52.1 | 29.9 ± 3.1 | 77.2 ± 5.1 | 45.8 ± 11.7 | – |
C | 25.1 | 35.6 | 34.6 | – | – | – | 44.2 ± 17.3 |
N | 19.1 | 28.8 | 27.6 | – | – | – | 72.2 ± 13.6 |