Potential energy curve, rovibrational energies and nuclear wave functions of 2 singlet Pi state in KLi dimer
收藏Most Wiedzy Open Research Data Catalog2026-04-17 收录
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https://mostwiedzy.pl/en/open-research-data/potential-energy-curve-rovibrational-energies-and-nuclear-wave-functions-of-2-singlet-pi-state-in-kli-dimer,616015246646282-0
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资源简介：
This data sets contains potential energy curve, energy levels and nuclear wave functions of rovibrational states of KLi dimer in 2 singlet Pi electronic state. Potential energy curve (PEC) for the electronic state was calculated in the Born-Oppenheimer approximation by the means of effective core potentials and MRCI method. Nuclear wave functions and rovibrational energy levels were obtained via solving effective one dimensional Schrodinger equation with obtained PEC.
提供机构：
Niels Henriksen; Jan Kozicki; Patryk Jasik; Józef Eugeniusz Sienkiewicz; Tymon Kilich
