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Title: Chemical bond effects in classical site density functional theory of inhomogeneous molecular liquids

Journal Article · · Journal of Chemical Physics
DOI:https://doi.org/10.1063/1.5139619· OSTI ID:1597646
 [1];  [2];  [3]
  1. Russian Academy of Sciences
  2. G.A. Krestov Institute of Solution Chemistry, Russian Academy of Sciences
  3. BATTELLE (PACIFIC NW LAB)
+ Show Author Affiliations

Intra-molecular interactions or chemical bonds represent one of the main distinguishing characteristic of molecular fluids. Development of accurate and practical methods to treat these effects is one of the long standing problems in classical site density functional theory (SDFT). One particular instance when these issues become particularly severe is the case of classical interactions potentials with auxiliary sites or dummy atoms. In this situation current SDFT implementations, such as three-dimensional reference interaction site model (3D-RISM), lead to nonphysical results. We re-examine this issue in this work using our recent reformulation of SDFT. We put forward a simple practical solution to this problem, and illustrate its utility for the case of spherical solutes in diatomic liquids.

Research Organization:
Pacific Northwest National Lab. (PNNL), Richland, WA (United States)
Sponsoring Organization:
USDOE
DOE Contract Number:
AC05-76RL01830
OSTI ID:
1597646
Report Number(s):
PNNL-SA-150218
Journal Information:
Journal of Chemical Physics, Vol. 152, Issue 4
Country of Publication:
United States
Language:
English

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