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Applications of the LCGTO Local Spin Density Method

  • Conference paper
Applied Quantum Chemistry

Abstract

The LCAO (Gaussian) Local (Spin) Density method is being applied to an ever increasing variety of problems. Spectroscopic constants have been calculated for a number of transition metal diatomics (V2,Cr2,Mn2,Fe2,Cu2,Mo2,Pd2,Ag2,PdH,AgH,AgO,AgF) and the nature of the binding has been elucidated. The performance of the method has been tested for the triatomics O3,S3 and CH2 which are prime examples of molecules having two close-lying states, the correct treatment of which requires an accurate treatment of electron correlation. The use of compact basis sets and (relativistic) model potentials for the core electrons has allowed the method to be extended to the study of transition metal clusters and chemisorption complexes. Preliminary results for the systems Agn+O, Agn+ O2 and Pdn+ CO will be presented.

Overall, the level of agreement found with experimental data is highly encouraging. The results summarized here, coupled with other available results, indicate that the LSD approach can provide very good geometries and vibrational frequencies and reasonable values for energy differences, all within a simple orbital framework. More accurate energetic results must await the development and implementation of practical methods incorporating non-local corrections.

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Authors and Affiliations

  1. Department of Chemistry, University of Montreal, Montreal, Quebec, H3C 3V1, Canada

    Dennis R. Salahub

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  1. Dennis R. Salahub
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Editors and Affiliations

  1. Department of Chemistry, Queen’s University, Kingston, Ontario, Canada

    Vedene H. Smith Jr.

  2. Department of Chemistry, University of California, Berkeley, California, USA

    Henry F. Schaefer III

  3. Institute for Molecular Science, Myodaiji, Okazaki, Japan

    Keiji Morokuma

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© 1986 D. Reidel Publishing Company, Dordrecht, Holland

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Salahub, D.R. (1986). Applications of the LCGTO Local Spin Density Method. In: Smith, V.H., Schaefer, H.F., Morokuma, K. (eds) Applied Quantum Chemistry. Springer, Dordrecht. https://doi.org/10.1007/978-94-009-4746-7_12

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