## Abstract

Potential curves for the four Hund's case (a) basis electronic states (^{2}Σ, ^{2}Π_{g}, ^{2}Π_{u}, and ^{2}Σ^{+}) correlating with the I(^{2}P_{u}) + I^{−}(^{1}S_{g}) 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 language | English |
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Pages (from-to) | 667-675 |

Number of pages | 9 |

Journal | Molecular Physics |

Volume | 98 |

Issue number | 10 |

DOIs | |

State | Published - May 2000 |