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All-Electron First Principles Calculations of the Ground and Some Low-Lying Excited States of BaI

โœ Scribed by Miliordos, Evangelos; Papakondylis, Aristotle; Tsekouras, Athanasios A.; Mavridis, Aristides


Book ID
127079195
Publisher
American Chemical Society
Year
2007
Tongue
English
Weight
134 KB
Volume
111
Category
Article
ISSN
1089-5639

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The ground and low-lying excited states
โœ Charles W. Bauschlicher Jr. ๐Ÿ“‚ Article ๐Ÿ“… 1993 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 343 KB

The ground state and low-lying states of MgH: are studied at the complete-active-space self-consistent-field and multireference configuration-interaction levels of theory. The binding energies of the \*I& and 2B2 states (relative to their asymptote) are significantly larger than that of the \*A, gro