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Theoretical study of the low-lying states of MgN2+

✍ Scribed by Philippe Maitre; Charles W. Bauschlicher Jr.

Publisher
Elsevier Science
Year
1994
Tongue
English
Weight
525 KB
Volume
225
Category
Article
ISSN
0009-2614

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✦ Synopsis

The structure, harmonic frequencies and binding energies of the low-lying states of MgN$ have been computed at the multireference con&nation interaction level of theory. The charge-quadrupole interaction results in a linear 'Z+ ground state of MgN: , as expected. The excited states can arise from either the interaction of the 2P state of Mg+ with N2 or from a charge transfer 'state' with h@+N? bonding character. The lowest lying excited state, 2B2, is a mixture of these two mechanisms, which results in a C&. geometry with the Mg atom sitting at the N2 bond midpoint. A small barrier in the bending potential exists between this state and the 21T state, which is the lowest lying linear excited state.

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