Solvent Models - A way to connect He-DFT with standard ab initio techniques?

Publikation: KonferenzbeitragAbstract

Abstract

Typical quantum chemistry packages know several implicit solvent models, differing greatly in their level of sophistication. First or second solvation shells might be still accessible via super-molecular calculations and averaging over different He geometries, but such an approach does not take into consideration any long-range interactions. For example, an alkali atom, embedded in a He-nanodroplet, should have a solvation energy of
several hundred wavenumbers. In standard solvation models, this flaw is repaired by the self-consistent reaction field technique (SCRF), where the continuum solvent establishes a reaction field, which itself depends on the electron density of the ’solute’ or ’dopant’ molecule.
This talk aims at the question whether modified versions of known techniques such as the Kirkwood-Onsager model, the conductor-like screening model or the polarizable continuum model could be combined with He-DFT codes to improve predictions of spectral shifts for electronic excitations of dopant molecules in a He environment.
Originalspracheenglisch
Seiten19
PublikationsstatusVeröffentlicht - 21 Mär 2015
VeranstaltungCOST MOLIM: Algorithm Development and High-performance Computing in Chemistry and Physics 2016 / WG3 meeting - Hotel Sorea Regia, Bratislava, Slowakei
Dauer: 21 Mär 201622 Mär 2016
http://web4.umb.sk/molim2016/

Workshop

WorkshopCOST MOLIM
KurztitelMOLIM 2016
LandSlowakei
OrtBratislava
Zeitraum21/03/1622/03/16
Internetadresse

Fields of Expertise

  • Advanced Materials Science

Projekte

  • 1 Abschlussdatum

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