(emslcsd2)Investigation of electrostatic interactions and solvation effects in multiply charged anions
EMSL Project ID
2159
Abstract
We propose to use EMSL software and hardware (Molecular Science Computation Facility) to perform theoretical calculations of the binding, geometry and intramolecular electrostatic interactions in multiply charged anions.We want to use the calculations to help us understand and interpret our experimental photoelectron spectroscopy results on a variety of multiply charged anions. The latter is a unique and new experimental capability developed at EMSL. Specifically, we will (1) optimize the geometry and obtain the electrostatic potentials, (2) quantify the difference of multiply charged anions between the gas phase and condensed phase. We would also like to understand the solvation effect for some important anions, such as SO42- and organic dicarboxylate acids. The path to achieve our goal is also clear. Through our experimental work, we obtain information about the overall Coulomb repulsion, binding energy and stability vs. number of solvent. By performing the computation, it will allow us to have a real vision about the evolution of the solvation and how the chemistry of the multiply charged anions changes with the increase of the solvent extent. We are requesting an allocation of 50,000 CPU hours to be used over one year period.
Project Details
Project type
Capability Research
Start Date
2001-02-02
End Date
2002-10-01
Status
Closed
Released Data Link
Team
Principal Investigator
Team Members
Related Publications
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