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The ground and low-lying excited states of MgH2+

โœ Scribed by Charles W. Bauschlicher Jr.

Publisher
Elsevier Science
Year
1993
Tongue
English
Weight
343 KB
Volume
201
Category
Article
ISSN
0009-2614

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โœฆ Synopsis

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, ground state. The Mg+ inserts into the H2 bond for the *B2 state. The (2)*A, state is very weakly bound, because the Mg-H, repulsion is larger than in the ground state.

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