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Article Dans Une Revue Journal of Chemical Physics Année : 2011

Towards a more accurate reference interaction site model integral equation theory for molecular liquids

Bernarda Kežić
  • Fonction : Auteur
Aurélien Perera

Résumé

A systematic approach for increasing the accuracy of the reference interaction site model (RISM) theory is introduced that uses input from simulation results to produce very accurate site-site pair correlation functions for single component molecular liquids. The methodology allows the computation of the “RISM bridge function.” Realistic molecular liquids such as water, alcohols, amides, and others are investigated, and the merits and limitations of the method for each of these liquids are examined in relation to the known deficiencies of the RISM theory.
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Dates et versions

hal-04343029 , version 1 (13-12-2023)

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Bernarda Kežić, Aurélien Perera. Towards a more accurate reference interaction site model integral equation theory for molecular liquids. Journal of Chemical Physics, 2011, 135 (23), ⟨10.1063/1.3666006⟩. ⟨hal-04343029⟩
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