Venturi G, Formisano F, Cuello G J, Johnson M R, Pellegrini E, Bafile U, Guarini E
CNR-INFM CRS SOFT c/o Dipartimento di Fisica, Universita di Firenze, via G. Sansone 1, I-50019 Sesto Fiorentino, Italy.
J Chem Phys. 2009 Jul 21;131(3):034508. doi: 10.1063/1.3176413.
The structure of deuterated liquid n-hexane has been investigated at room temperature by neutron diffraction and molecular dynamics simulations. By carrying out a careful analysis of the measurements, experimental data were obtained in very good agreement with the simulated data. This allowed a thorough analysis of the simulation results aiming at the evaluation of the partial, intra-, and intermolecular components of the n-hexane structure. We finally compare the intramolecular differential cross sections calculated from the most probable n-hexane molecular configurations with the measured and simulated data.
