Ab initio properties of MgAlk (Alk = Li, Na, K, Rb, Cs) |
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Authors: | Augustovičová L Soldán P |
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Affiliation: | Department of Chemical Physics and Optics, Faculty of Mathematics and Physics, Charles University in Prague, Ke Karlovu 3, CZ-12116 Prague 2, Czech Republic. |
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Abstract: | High level ab initio calculations are performed on the ground electronic state of diatomic molecules MgAlk (Alk = Li, Na, K, Rb, Cs). Potential energy curves and dipole moment functions are determined making use of the single-reference unrestricted and restricted coupled-cluster methods with large basis sets. Basic spectroscopic properties of the ground electronic states are derived from ro-vibrational bound state calculations. |
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