Introduction to
Diatomic Molecules Database
Andrzej Okuniewski, Mateusz Gardas & Aleksander Herman
Department of Inorganic Chemistry, Chemical Faculty, Gdansk University of Technology
11/12 Gabriela Narutowicza Str., 80-233 Gdansk, Poland
Diatomic molecules are peculiar because
they only have two ends, and these
ends are very close together. [1]
This project is concerned with diatomic molecules, composed of the atoms from H up to Lr. The preselected set of 103 atoms gives rise in principle to 5356 distinct neutral diatomic molecules. Most of these, however, are still hypothetical, since only a subset, which comprises about 1252 systems out of these basic diatomics, has been observed hitherto [2].
This project is intended to serve a threefold aim. On one hand, the predictive power of quantum chemical methods will be tested, using the experimental data as gauge. On the other hand, it will be shown that the calculated properties are very useful to complete our knowledge of these diatomic systems, for which there exist merely inchoate experimental information. Finally, we hope that, carefully updated sets of experimentally detected molecular properties will be presented, irrespective of the theoreticall interest of the user.
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References:
- K. Ruedenberg, Rev. Mod. Phys. 32 (1960) 176.
- A. I. Boldyrev, J. Simons, Periodic Table of Diatomic Molecules, John Wiley & Sons, 1997.