Theoretical study of PO and PO-

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

Research output: Contribution to journalArticle

17 Citations (Scopus)

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 1988
Externally publishedYes

Fingerprint

Slater orbitals
Electron affinity
Bond length
electron affinity
self consistent fields
Theoretical Models
Electrons
PO-2

Keywords

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

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

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

Theoretical study of PO and PO-. / Adamowicz, Ludwik; Bartlett, Rodney J.; Kwiatkowski, Józef S.; Person, Willis B.

In: Theoretica Chimica Acta, Vol. 73, No. 2-3, 03.1988, p. 135-145.

Research output: Contribution to journalArticle

Adamowicz, L, Bartlett, RJ, Kwiatkowski, JS & Person, WB 1988, 'Theoretical study of PO and PO-', Theoretica Chimica Acta, vol. 73, no. 2-3, pp. 135-145. https://doi.org/10.1007/BF00528200
Adamowicz L, Bartlett RJ, Kwiatkowski JS, Person WB. Theoretical study of PO and PO-. Theoretica Chimica Acta. 1988 Mar;73(2-3):135-145. https://doi.org/10.1007/BF00528200
Adamowicz, Ludwik ; Bartlett, Rodney J. ; Kwiatkowski, Józef S. ; Person, Willis B. / Theoretical study of PO and PO-. In: Theoretica Chimica Acta. 1988 ; Vol. 73, No. 2-3. pp. 135-145.
@article{76dd72102a544d198db899ff91bfeb89,
title = "Theoretical study of PO and PO-",
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 {\AA} 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.",
keywords = "Ab initio, Coupled-cluster theory, Electron correlation, Numerical Hartree-Fock, PO, PO, Quantum chemistry, Structure and spectra",
author = "Ludwik Adamowicz and Bartlett, {Rodney J.} and Kwiatkowski, {J{\'o}zef S.} and Person, {Willis B.}",
year = "1988",
month = "3",
doi = "10.1007/BF00528200",
language = "English (US)",
volume = "73",
pages = "135--145",
journal = "Theoretical Chemistry Accounts",
issn = "1432-881X",
publisher = "Springer New York",
number = "2-3",

}

TY - JOUR

T1 - Theoretical study of PO and PO-

AU - Adamowicz, Ludwik

AU - Bartlett, Rodney J.

AU - Kwiatkowski, Józef S.

AU - Person, Willis B.

PY - 1988/3

Y1 - 1988/3

N2 - 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.

AB - 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.

KW - Ab initio

KW - Coupled-cluster theory

KW - Electron correlation

KW - Numerical Hartree-Fock

KW - PO

KW - PO

KW - Quantum chemistry

KW - Structure and spectra

UR - http://www.scopus.com/inward/record.url?scp=0011096581&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=0011096581&partnerID=8YFLogxK

U2 - 10.1007/BF00528200

DO - 10.1007/BF00528200

M3 - Article

AN - SCOPUS:0011096581

VL - 73

SP - 135

EP - 145

JO - Theoretical Chemistry Accounts

JF - Theoretical Chemistry Accounts

SN - 1432-881X

IS - 2-3

ER -