What is it about?
The extant methods of calculating the electrostatic interaction energies for large sets of molecules are either inaccurate or prohibitively time consuming. The new atomic multipole approach is accurate and can be applied on a personal computer for clusters consisting of up to 300000 atoms, for instance to calculate the electrostatic stabilization energies of charge transfer (CT) states embedded in a crystal or solvent.
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Why is it important?
The CT states are important intermediates in many photochemical reactions, or in charge carrier generation in molecular solids; they also mediate singlet exciton fission in molecular crystals and aggregates, etc.. In all these situations CT state energies are a crucial ingredient of the theoretical models used to interpret the occurring processes.
Perspectives
Judging from our present experience with the new methodology, it is feasible, effective and accurate. The atomic multipoles are generated in a single run of Coupled Perturbed Hartree–Fock (CPHF) calculations per molecular species contained in the system of interest. Subsequently, fast electrostatic calculations may be repeatedly performed for any number of geometric arrangements of the molecules. This is especially useful when a large set of geometries is to be scanned, e.g. to be averaged. This makes the atomic multipole approach a method for choice for disordered systems, such as solutions. We hope that it will become a common tool of a quantum chemist.
Piotr Petelenz
Faculty of Chemistry, Jagiellonian University
Read the Original
This page is a summary of: Partial atomic multipoles for internally consistent microelectrostatic calculations, Journal of Computational Chemistry, August 2017, Wiley,
DOI: 10.1002/jcc.24903.
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