Theoretical study of PO and PO-

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

doi:10.1007/BF00528200

Theoretical study of PO and PO^-

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

Research output: Contribution to journal › Article › peer-review

18 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 language	English (US)
Pages (from-to)	135-145
Number of pages	11
Journal	Theoretica Chimica Acta
Volume	73
Issue number	2-3
DOIs	https://doi.org/10.1007/BF00528200
State	Published - Mar 1988
Externally published	Yes

Keywords

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

ASJC Scopus subject areas

Chiropractics

Access to Document

10.1007/BF00528200

Cite this

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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",

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journal = "Theoretica Chimica Acta",

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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 - Quantum chemistry

KW - Structure and spectra

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