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The calculation of the dipole moments of NiH, TiO, and FeO

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Summary

We explore several computational strategies for computing the dipole moment of theX 2Δ state of NiH, theX 3Δ state of TiO, and theX 5Δ state of FeO. The averaged coupled-pair functional (ACPF) method gives consistently the best agreement with experiment, but can become intractable, as rather large zeroth-order reference spaces can be required. At the ACPF level, unlike the multireference configuration-interaction (MRCI) level, the dipole moments determined as an expectation value and by finite-field methods are similar, and are insensitive to natural orbital iteration. Our best theoretical results for NiH are in excellent agreement with experiment, whereas our best dipole moments for TiO and FeO are both about 10%–15% larger than the recently measured values.

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Authors and Affiliations

  1. NASA Ames Research Center, 94035, Moffett Field, CA, USA

    Charles W. Bauschlicher Jr. & Stephen R. Langhoff

  2. Polyatomics Research Institute, 1101 San Antonio Rd., Suite 420, 94043, Mountain View, CA, USA

    Andrew Komornicki

Authors
  1. Charles W. Bauschlicher Jr.
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  2. Stephen R. Langhoff
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  3. Andrew Komornicki
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Bauschlicher, C.W., Langhoff, S.R. & Komornicki, A. The calculation of the dipole moments of NiH, TiO, and FeO. Theoret. Chim. Acta 77, 263–279 (1990). https://doi.org/10.1007/BF01116550

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  • DOI: https://doi.org/10.1007/BF01116550

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