Local density corrected three-body distribution functions for probing local structure reorganization in liquids.
Three-body distribution functions are calculated for metal ions in an aqueous medium in order to investigate and characterise solvent structure reorganization. Based on the existing formulation of three body correlation function, a local density correction is introduced to enable a comparison of different sub-regions within a solvate as well as different systems, thus taking into account the varying density arising from the influence of the solute.
Bhattacharjee
Anirban
A
Theoretical Chemistry Division, Institute of General, Inorganic and Theoretical Chemistry, University of Innsbruck, Innrain 52a, Innsbruck, A-6020, Austria.
Hofer
Thomas S
TS
Rode
Bernd M
BM
D000535:Aluminum / Q000737:chemistry; D001608:Beryllium / Q000737:chemistry; D003198:Computer Simulation; D008956:Models, Chemical; D015394:Molecular Structure; D012964:Sodium / Q000737:chemistry; D012997:Solvents / Q000737:chemistry*; D014867:Water / Q000737:chemistry
D012997:Solvents; D014867:Water; D012964:Sodium; D000535:Aluminum; D001608:Beryllium