On the calculation of x-ray scattering signals from pairwise radial distribution functions

Asmus O Dohn, Elisa Biasin, Kristoffer Haldrup, Martin M Nielsen, Niels E Henriksen, Klaus B Møller
2015 Journal of Physics B: Atomic, Molecular and Optical Physics  
We derive a formulation for evaluating (time-resolved) X-ray scattering signals of solvated chemical systems, based on pairwise radial distribution functions, with the aim of this formulation to accompany molecular dynamics simulations. The derivation is described in detail to eliminate any possible ambiguities, and the result includes a modification to the atom-type formulation which to our knowledge is previously unaccounted for. The formulation is numerically implemented and validated.
doi:10.1088/0953-4075/48/24/244010 fatcat:bn4lhuuznrhz3eg4ia37iwf274