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Low-lying singlet states of MgCl+

✍ Scribed by Hans Åkeby; Lars G.M. Petterson

Publisher
Elsevier Science
Year
1988
Tongue
English
Weight
366 KB
Volume
146
Category
Article
ISSN
0009-2614

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✦ Synopsis

The potential energy curves of the X'Z+ and A'rl states of the MgCl+ cation have been computed using CAS SCF and MR CI methods, including core-valence correlation, combined with large basis sets. The results for the X'C+ state give D,= 3.20 eV and r, = 3.97 a, while the A'Il state has a D,=O.41 eV and a substantially longer r, of 5.19 a, The present work supports the interpretation of the recent experimental observation of MgCI+ photodissociation as ATI-X1X+ occurring from high-v" levels.

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