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Applicability of SCF Theory to Some Open-Shell States of CO, N2, and O2

Rose, John B. and McKoy, Vincent (1971) Applicability of SCF Theory to Some Open-Shell States of CO, N2, and O2. Journal of Chemical Physics, 55 (12). pp. 5435-5441. ISSN 0021-9606. doi:10.1063/1.1675705.

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By working with the real functions pix and piy instead of pi+ and pi–, we show how to express the SCF Hamiltonians for the Sigma states of the configurations (piu)3(pig),(piu)3(pig)3, and (1pi)3 (2pi) of diatomic molecules in terms of the Coulomb and exchange operators only. With these results, we have used conventional SCF programs to solve for the wavefunctions of many interesting states of N2, O2, and CO, e.g., the B 3Sigmau– state of O2. For many states, the SCF results are in good agreement with experiment. However, SCF theory runs into serious trouble if electron correlation is important in determining the relative locations of excited states.

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Additional Information:©1971 The American Institute of Physics. Received 2 August 1971. We thank Mr. W.J. Hunt for providing the open-shell SCF programs and for his assistance in using them. One of us (J.B.R.) also thanks Mr. Vincent Gutschick for computational assistance. Work supported in part by the National Science Foundation. Arthur Amos Noyes Laboratory of Chemical Physics, Contribution No. 4305.
Issue or Number:12
Record Number:CaltechAUTHORS:ROSjcp71
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Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:10679
Deposited By: Archive Administrator
Deposited On:03 Jun 2008
Last Modified:08 Nov 2021 21:10

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