Modeling diatomic potential energy curves through the generalized exponential function

In the present work, an alternative family of analytical potential energy curves (PECs) has been developed for stable diatomic molecular systems. These kinds of functions, that are based on q-exponential are used here to generalize the usual Bond-Order and Rydberg PECs. In the present work, an alter...

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Bibliographic Details
Published in:Chemical physics letters 2006-08, Vol.427 (1), p.10-13
Main Authors: Esteves, C.S., de Oliveira, H.C.B., Ribeiro, L., Gargano, R., Mundim, K.C.
Format: Article
Language:English
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Summary:In the present work, an alternative family of analytical potential energy curves (PECs) has been developed for stable diatomic molecular systems. These kinds of functions, that are based on q-exponential are used here to generalize the usual Bond-Order and Rydberg PECs. In the present work, an alternative family of analytical potential energy curves (PECs) has been developed for diatomic systems. These kinds of functions, that are based on q-exponential, are used here to generalize the usual Bond Order (BO) and Rydberg analytical PECs of diatomic molecular systems. The diatomic systems H 2 + and Li 2 have been examined by means of this alternative approach. In particular, the computed vibrational spectra and spectroscopic constants were found to be in good agreement with the available experimental data.
ISSN:0009-2614
1873-4448
DOI:10.1016/j.cplett.2006.06.020