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Theoretical study of PO and PO− |
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| Authors: | Ludwik Adamowicz Rodney J. Bartlett Józef S. Kwiatkowski Willis B. Person |
| Affiliation: | (1) Quantum Theory Project and Department of Chemistry, University of Florida, 32611 Gainesville, FL, USA;(2) Present address: Department of Chemistry, University of Arizona, 85721 Tucson, AZ, USA;(3) Present address: Institute of Physics, N. Copernicus University, PL-87-100 Torun, Poland |
| 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.Dedicated to Professor J. Koutecký on the occasion of his 65th birthdayGuggenheim Fellow |
| Keywords: | Quantum chemistry Ab initio Electron correlation Coupled-cluster theory Numerical Hartree-Fock Structure and spectra PO PO– |
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