Autor(en)
Lie, George C.
Titel
Study of the theoretical dipole moment function and infrared transition matrix for the X 1 Σ + state of the HF molecule
Teil von
  • The Journal of Chemical Physics, 15 April 1974, Vol.60(8), pp.2991-2996
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Quelle
© 1974 American Institute of Physics (AIP)
Beschreibungen
The dipole moments as a function of the internuclear distance are obtained from the Hartree‐Fock‐with‐proper‐dissociation (H–F PD) wavefunctions for the ground state of the HF molecule from R = 1.25 to 10.0 bohr. The computed vibrationally averaged dipole moment for the v = 0 level is 1.828 D (H + F − ), to be compared with the experimental value of 1.827 D. The first and second derivatives of the dipole moment function are computed to be 0.692 D/bohr and −0.680 D/bohr 2 , respectively, comparing with the experimentally deduced values of 0.805 D/bohr and −0.076 D/bohr 2 . The infrared transition matrix is reported and compared with the available experimental data. The line strengths for the P and R branches are given for the 0–1, 0–2, 0–3, and 1–2 infrared bands.
Format
Sprache(n)
Englisch
Identifikator(en)
ISSN: 0021-9606
ISSN: 1089-7690
DOI: 10.1063/1.1681480
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