The potential energy function of the ground electronic state of 16O2

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Abstract

The potential energy function of the ground X3 Σg - electronic state of 16O2 has been obtained in analytical form by employing a fully quantum-mechanical direct potential fitting method. Term values generated from highly precise Dunham coefficients were employed in the direct fit, yielding a potential energy function that is accurate up to ν = 31, or up to an energy that is 90% of the dissociation limit. The term values are represented with a standard deviation of 0.0031 cm-1 by the quantum-mechanical eigenvalues of the derived potential energy function. There is considerable evidence for N-dependent nonadiabatic coupling between the ground X3 Σg - electronic state and the b1 Σg + excited electronic state.

Original languageEnglish
Article number014309
JournalJournal of Chemical Physics
Volume138
Issue number1
DOIs
Publication statusPublished - 7 Jan 2013

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