The Low-Lying States of AlCu and AlAg
作者： Charles W. Bauschlicher , Stephen R. Langhoff , Harry Partridge
DOI: 10.1063/1.466652
关键词: Excitation 、 Singlet state 、 Relativistic quantum chemistry 、 Configuration interaction 、 Radiative transfer 、 Atomic physics 、 Ground state 、 Chemistry 、 Spectroscopy 、 Bond-dissociation energy
摘要: The singlet and triplet states of AlCu AlAg below about 32 000 cm−1 are studied using the internally contracted multireference configuration‐interaction method. A more elaborate study X 1Σ+ ground state is undertaken extended Gaussian basis sets, including effect inner‐shell correlation a perturbational estimate relativistic effects. Our best spectroscopic constants (r0, ΔG1/2, D0) for with experimental values in parentheses are: 4.416(4.420) a0, 295(294) cm−1, 2.318(2.315) eV. calculations definitively assign upper observed transition at 14 892 to lowest 1Π state. calculated radiative lifetime good agreement experiment. support tentative assignments Behm et al. three band systems visible region between 25 000 28 000 cm−1. However, computed ve...
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