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• W2055367762 endingPage "4409" @default.
• W2055367762 startingPage "4403" @default.
• W2055367762 abstract "Excitation energies and other spectroscopic constants (re, ωe, ωexe, 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, 1Π, 3Π, 3Σ+, 3Δ, 3Σ− for the molecules and 2Σ+, 2Π for the ions. Approximate ground-state Hartree—Fock molecular orbitals and the first unoccupied π orbital obtained by diagonalizing the ground-state one-electron Hamiltonian in a limited orbital basis set are used to construct electronic wavefunctions of the correct symmetry for each excited state. Electric dipole moments and dipole-moment derivatives are computed. The computed Σ and Δ 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." @default.
• W2055367762 created "2016-06-24" @default.
• W2055367762 creator A5051407444 @default.
• W2055367762 date "1965-12-15" @default.
• W2055367762 modified "2023-10-14" @default.
• W2055367762 title "Valence Excited States of N2, CO, and BF" @default.
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• W2055367762 doi "https://doi.org/10.1063/1.1696705" @default.
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