# Browse Abstracts & Presentations - 2021 International Symposium on Molecular Spectroscopy by Subject "Electronic structure, potential energy surfaces"

• (International Symposium on Molecular Spectroscopy, 2021-06-24)
\begin{wrapfigure}{l}{0pt} \includegraphics[scale=0.3]{sn2_mo26_solo.eps} \end{wrapfigure} The ab initio molecular dynamics (AIMD) method provides a computational route for the real-time simulation of reactive chemistry ...

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• (International Symposium on Molecular Spectroscopy, 2021-06-24)
Gold is a versatile material with unique properties that underpin its importance in medicine, catalysis, electronics and basic research. The theoretical description of even very small Au clusters remains challenging due ...

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• (International Symposium on Molecular Spectroscopy, 2021-06-24)
Production of H$_{2}$ gas via water splitting reactions facilitated by solar light harvesting, can be a solution to the constant increase of energy demand. Water splitting is an endothermic process which requires about ...

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• (International Symposium on Molecular Spectroscopy, 2021-06-24)
In this project, we have studied the electronic structure of RhO$^{2+}$ using high level quantum mechanical calculations. Multireference method (MRCI) has been employed in combination with large basis sets to construct the ...

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• (International Symposium on Molecular Spectroscopy, 2021-06-24)
Despite the fact that diatomic alkaline earth monoxides are deeply bound, closed shell molecules, hypermetallic species of the form MOM are also found to be stable. Formally these molecules have ionic bonds of the form ...

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• (International Symposium on Molecular Spectroscopy, 2021-06-24)
Atomically-precise gold nanoclusters (AuNCs) in the tens to hundreds of Au atoms size range can exhibit superatomic characteristics where the geometric and electronic stability of the cluster is driven by shell-closing" ...

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• (International Symposium on Molecular Spectroscopy, 2021-06-24)
The chemi-ionization reactions of atomic lanthanides M + O $\rightarrow$ MO$^{+}$ + $\emph{e}$$^{-} are currently being investigated as a method to artificially increase the ion density in the ionosphere for uniform radio ... application/pdf PDF (243kB) • (International Symposium on Molecular Spectroscopy, 2021-06-24) The chemi-ionization reactions of atomic lanthanides M + O \rightarrow MO^{+} + \emph{e}$$^{-}$ are currently being investigated as a method to artificially increase the localized electron density in the ionosphere ...

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• (International Symposium on Molecular Spectroscopy, 2021-06-24)
Diarylethene (DAE) derivatives are an important class of photochromic molecular switches that undergo ring-opening and ring-closing reactions following excitation with visible or UV light, respectively. Here, we use ...

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• (International Symposium on Molecular Spectroscopy, 2021-06-24)
At high vibrational quantum numbers, ion-pair states (A$^+$--B$^-$) behave like high Rydberg states. Their level structure can be approximately described by Rydberg's formula after replacing the Rydberg constant $R_{\infty}$ ...

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• (International Symposium on Molecular Spectroscopy, 2021-06-24)
Heterodimers consisting of an alkaline and alkaline-earth metal, such as LiMg have the potential for being laser cooled to ultra-cold temperatures. The X1$^{2}\Sigma^{+}$ ground state of LiMg allows manipulation by both ...

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• (International Symposium on Molecular Spectroscopy, 2021-06-24)
The structure of Naphthazarin (NZ) has been considered in spectroscopic for a long time. However, there are some ambiguity in spectroscopic data up to now. In this work, an easy and feasible method has been introduced for ...

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• (International Symposium on Molecular Spectroscopy, 2021-06-24)
The global electronic structures of C$_2$\,$^1\Pi_g$ and $^3\Pi_g$ states, up to the energy of the first symmetry-allowed C(2s2p$^3$)+C(2s$^2$2p$^2$) dissociation channel, are modeled using a diabatic state interaction ...

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