Table 6 The experimental values of the mean force constants of protons, carbon, and nitrogen nuclei for the powder sample of melamine of mass M = 2.298 g contrasted with ab initio predictions from the HLD and AIMD simulations, both obtained from the isotropic Gaussian model of the nuclear momentum distribution using Eq. (21).

From: Non-invasive detection of hazardous materials with a thermal-to-epithermal neutron station: a feasibility study towards practical application

Nucleus

HLD prediction

AIMD prediction

Isotropic Gaussian fit

H

0.160

0.160

0.160 ± 0.001

C

1.918

1.918

1.918 ± 0.001

N

2.238

2.238

2.238 ± 0.001

  1. Force constant values are given in units of eV/Å.
Back to article page