Theoretical study of PO and PO-

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

Research output: Contribution to journalArticle

17 Scopus citations

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.

Original languageEnglish (US)
Pages (from-to)135-145
Number of pages11
JournalTheoretica Chimica Acta
Volume73
Issue number2-3
DOIs
StatePublished - Mar 1 1988
Externally publishedYes

Keywords

  • Ab initio
  • Coupled-cluster theory
  • Electron correlation
  • Numerical Hartree-Fock
  • PO
  • PO
  • Quantum chemistry
  • Structure and spectra

ASJC Scopus subject areas

  • Chiropractics

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  • Cite this

    Adamowicz, L., Bartlett, R. J., Kwiatkowski, J. S., & Person, W. B. (1988). Theoretical study of PO and PO-. Theoretica Chimica Acta, 73(2-3), 135-145. https://doi.org/10.1007/BF00528200