Publication
The Journal of Chemical Physics
Paper

Valence excited states of N2, CO, and BF

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Abstract

Excitation energies and other spectroscopic constants (re w e,wexe Be} are computed for excited electronic valence states of N2, CO, and BF and their singly positive ions. The states considered are the lowest states of symmetry 1Σ-,1Δ, 1II, 3II, 3Σ+, 3Δ, 3Σ- for the molecules and 2Σ+, 2II for the ions. Approximate groundstate Hartree-Fock molecular orbitals and the first unoccupied jr orbital obtained by diagonalizing the ground-state one-electron Hamiltonian in a limited orbital basis set are used to construct electronic wavefunctions of the correctfsymmetry for each excited state. Electric dipole moments and dipole-moment derivatives are computed. The computed 2 and A states of BF lie above the first ionization limit and are not expected to represent observable physical states. Computed spectroscopic constants for the other states considered are compared with observed data.

Date

17 May 2004

Publication

The Journal of Chemical Physics

Authors

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