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

Autori
Hršak, Dalibor ; Nørby, Morten Steen ; Coriani, Sonia ; Kongsted, Jacob

Izvornik
Journal of Chemical Theory and Computation (1549-9618) 14 (2018), 4; 2145-2154

Vrsta, podvrsta i kategorija rada
Radovi u časopisima, članak, znanstveni

Ključne riječi
Adenine, Molecules, Nitrogen, Reaction mechanisms, Solvents

Sažetak
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.

Izvorni jezik
Engleski

Znanstvena područja
Kemija

POVEZANOST RADA