Projects per year
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.
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.
Original language | English |
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Pages | 19 |
Publication status | Published - 21 Mar 2015 |
Event | COST MOLIM: Algorithm Development and High-performance Computing in Chemistry and Physics 2016 / WG3 meeting - Hotel Sorea Regia, Bratislava, Slovakia Duration: 21 Mar 2016 → 22 Mar 2016 http://web4.umb.sk/molim2016/ |
Workshop
Workshop | COST MOLIM |
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Abbreviated title | MOLIM 2016 |
Country/Territory | Slovakia |
City | Bratislava |
Period | 21/03/16 → 22/03/16 |
Internet address |
Fields of Expertise
- Advanced Materials Science
Projects
- 1 Finished
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Cluster als Materialbausteine - Clusters as building blocks for new materials - Generation and characterization of nanosized building blocks for new materials: bottom-up formation from single atoms and molecules at low temperature
Mayrhofer-Reinhartshuber, M., Lackner, F., Koch, M. & Ernst, W.
1/11/10 → 31/10/14
Project: Research project