One-Photon Absorption Properties from a Hybrid Polarizable Density Embedding/Complex Polarization Propagator Approach for Polarizable Solutions

Dalibor Hršak, Morten Steen Nørby, Sonia Coriani, Jacob Kongsted*

*Corresponding author for this work

Research output: Contribution to journalJournal articleResearchpeer-review

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Abstract

We present a formulation of the polarizable density embedding (PDE) method in combination with the complex polarization propagator (CPP) method for the calculation of absorption spectra of molecules in solutions. The method is particularly useful for the calculation of near-edge X-ray absorption fine structure (NEXAFS) spectra. We compare the performance of PDE-CPP with the previously formulated polarizable embedding (PE)-CPP model for the calculation of the NEXAFS spectra of adenine, formamide, glycine, and adenosine triphosphate (ATP) in water at the carbon and nitrogen K-edges, as well as of formamide and glycine at the oxygen K-edge. In general, we find only minor differences between the performance of PDE and PE for the targeted parts of the spectra, except in the case of transitions involving Rydberg states, for which nonelectrostatic effects are found to be important.
Original languageEnglish
JournalJournal of Chemical Theory and Computation
Volume14
Issue number4
Pages (from-to)2145-2154
ISSN1549-9618
DOIs
Publication statusPublished - 2018

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