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Theoretical study of PO and PO−

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Abstract

The diatomic systems, PO and PO− are studied, using numerical Hartree-Fock (NHF) and coupled-cluster calculations. The latter employs a hybrid NHF and Slater orbital basis set. Highly accurate CCSD methods predict bond lengths accurate to <0.004 Å and frequencies to ∼60 cm−1. In addition the electron affinity of PO is computed to be 0.89 eV compared to an experimental value of 1.09±0.01. Comparisons are made with SCF and MBPT(2) results for PO+ using conventional basis sets.

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Author notes

  1. Ludwik Adamowicz

    Present address: Department of Chemistry, University of Arizona, 85721, Tucson, AZ, USA

  2. Józef S. Kwiatkowski

    Present address: Institute of Physics, N. Copernicus University, PL-87-100, Torun, Poland

Authors and Affiliations

  1. Quantum Theory Project and Department of Chemistry, University of Florida, 32611, Gainesville, FL, USA

    Ludwik Adamowicz, Rodney J. Bartlett, Józef S. Kwiatkowski & Willis B. Person

Authors
  1. Ludwik Adamowicz
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  2. Rodney J. Bartlett
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  3. Józef S. Kwiatkowski
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  4. Willis B. Person
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Dedicated to Professor J. Koutecký on the occasion of his 65th birthday

Guggenheim Fellow

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Adamowicz, L., Bartlett, R.J., Kwiatkowski, J.S. et al. Theoretical study of PO and PO− . Theoret. Chim. Acta 73, 135–145 (1988). https://doi.org/10.1007/BF00528200

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