Local order and orientational correlations in liquid and crystalline phases of carbon tetrabromide from neutron powder diffraction measurements

Abstract

(2008)). The BrBr partial radial distribution functions of the liquid and plastic crystalline phases are almost the same, while CC correlations clearly display long range ordering in the latter phase. Orientational correlations also suggest strong similarities between liquid and plastic crystalline phases, whereas the monoclinic phase behaves very dierently. Orientations of the molecules are distinct in the ordered phase, whereas in the plastic crystal their distribution seems to be isotropic.

Comparison of the atomic level structure of the plastic crystalline and liquid phases of CBr2Cl2: neutron diffraction and reverse Monte Carlo modelling

“…In this special phase the molecular centres are located in a highsymmetry lattice (face centered cubic, body centered cubic or rhombohedral), but the molecules can rotate around their equilibrium position. The three characteristic phases (ordered, plastic crystalline and liquid) have been studied extensively for each halomethane mentioned above [1][2][3][4][5][6][7][8][9][10][11][12][13][14][15][16].…”

The plastic and liquid phases of CCl3Br studied by molecular dynamics simulations

“…Tetrahalomethanes with T d molecular symmetry have been the subject of many experimental and computational studies [3][4][5][6][7][8][9][10][11][12][13][14][15][16][17] . Compounds with lower symmetry (C 3v or C 2v ) have attracted so far some attention from the experimental groups 12,[18][19][20] , but very little work has been done from a computational point of view.…”

Role of steric and electrostatic effects in the short-range order of quasitetrahedral molecular liquids

“…This approach proved to be very useful for other molecular liquids. 31,32 The basic parameters of the simulations such as fnc limits and intermolecular minimum atom-atom (cutoff) distances can be found in Table I. All calculations were run for several million accepted moves, where the ratio of accepted/rejected moves varied between 1:3 and 1:10, i.e.…”