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Abstract
The datasets described in this article contain potential energy curves for several diatomic systems. The data was obtained via high-performance computing using MOLPRO, a system of ab initio programs for advanced molecular electronic structure calculations. The datasets allow to model bond lengths, energy levels, spectra and time-evolution of molecular dimers for which the data are presented.
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- Publication version
- Accepted or Published Version
- DOI:
- Digital Object Identifier (open in new tab) 10.34808/x55q-sz53_dyr_roz36_OK
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Details
- Category:
- Monographic publication
- Type:
- rozdział, artykuł w książce - dziele zbiorowym /podręczniku w języku o zasięgu międzynarodowym
- Language:
- English
- Publication year:
- 2022
- Bibliographic description:
- Jasik P., Kilich T.: Potential Energy Curves of Diatomic Alkali Molecules Datasets// Sharing research data across disciplines/ : , , s.226-229
- DOI:
- Digital Object Identifier (open in new tab) 10.34808/x55q-sz53_dyr_roz36
- Sources of funding:
- Verified by:
- Gdańsk University of Technology
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