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Potential energy curves of dioxygen anion species, O−2 and O2−2

✍ Scribed by Hiroshi Nakatsuji; Hiromi Nakai

Publisher
Elsevier Science
Year
1992
Tongue
English
Weight
634 KB
Volume
197
Category
Article
ISSN
0009-2614

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✦ Synopsis

The and the energy curves the ground of the anion species, ( 2Hs)

Oi-( ' Xl ) are studied by the single and double excitation configuration interaction (SD-C1 O:-, we have found a metastable state in the potential curve, for which the SD-C1 calculation gives an equilibrium distance of 1.64 A and vibrational frequency of 615 cm-', and the SAC/SAC-C1 calculation gives 1.67 A and 545 cm-', respectively. The free 02 and OS-molecules are compared with the superoxide and peroxide species adsorbed on an Ag surface, respectively.

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