| 1. |
- Noelle, Andreas, et al.
(författare)
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UV/Vis+ photochemistry database : Structure, content and applications
- 2020
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Ingår i: Journal of Quantitative Spectroscopy and Radiative Transfer. - : Elsevier. - 0022-4073 .- 1879-1352. ; 253
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Tidskriftsartikel (refereegranskat)abstract
- The “science-softCon UV/Vis+ Photochemistry Database” (www.photochemistry.org) is a large and comprehensive collection of EUV-VUV-UV–Vis-NIR spectral data and other photochemical information assembled from published peer-reviewed papers. The database contains photochemical data including absorption, fluorescence, photoelectron, and circular and linear dichroism spectra, as well as quantum yields and photolysis related data that are critically needed in many scientific disciplines.This manuscript gives an outline regarding the structure and content of the “science-softCon UV/Vis+ Photochemistry Database”. The accurate and reliable molecular level information provided in this database is fundamental in nature and helps in proceeding further to understand photon, electron and ion induced chemistry of molecules of interest not only in spectroscopy, astrochemistry, astrophysics, Earth and planetary sciences, environmental chemistry, plasma physics, combustion chemistry but also in applied fields such as medical diagnostics, pharmaceutical sciences, biochemistry, agriculture, and catalysis. In order to illustrate this, we illustrate the use of the UV/Vis+ Photochemistry Database in four different fields of scientific endeavor.
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| 2. |
- Romero, José, et al.
(författare)
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A Simple Electron-Density Based Force Field Model for High-Energy Interactions between Atoms and Molecules
- 2024
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Ingår i: Journal of Physical Chemistry A. - : American Chemical Society (ACS). - 1089-5639 .- 1520-5215. ; 128:6, s. 1163-1172
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Tidskriftsartikel (refereegranskat)abstract
- In high-energy molecular dynamics or Monte Carlo simulations, standard force fields optimized for simulations at ambient temperatures are inadequate. This is largely because their repulsive parts have been regarded as not very significant, even well below zero interaction energies. It is, therefore, not obvious which force fields to resort to for simulating hot gases or plasmas. A force field model that uses the electronic densities of noninteracting atoms or molecules within the pair approximation is introduced. We start by deriving a naive model that neglects any exchange and correlation effects between the electronic clouds and then correct this model by adding a term calibrated from ab initio calculations using the CCSD(T)/cc-pVTZ level of theory. The resulting expression for this term can be regarded as a simple exchange-correlation function. We compare the results for the repulsive part of the potential energy hypersurfaces with the force fields commonly used on some dimers of small molecules.
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