MRCISD calculations of the six lowest valence states of I2

S. B. Sharp, G. I. Gellene

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Potential curves for the four Hund's case (a) basis electronic states (2Σ, 2Πg, 2Πu, and 2Σ+) correlating with the I(2Pu) + I(1Sg) dissociation limit have been calculated at the MRCISD level of theory using an all-electron double-zeta basis set augmented with an extensive set of polarization and diffuse functions complete through i angular momentum functions. Transition moments for the dipole allowed transitions between these states are determined as a function of internuclear separation. The four Hund's case (a) curves are used to determine the six Hund's case (c) potential curves which arise when spin-orbit coupling is considered. The rovibrational eigenvalues for each of these six states are determined numerically, and standard spectroscopic constants are determined by fitting the energy of these levels to a Duham series. The results are compared with available experimental and theoretical information.

Original languageEnglish
Pages (from-to)667-675
Number of pages9
JournalMolecular Physics
Issue number10
StatePublished - May 2000


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