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Energy-adjustedab initio pseudopotentials for the second and third row transition elements: Molecular test for M2 (M=Ag, Au) and MH (M=Ru, Os)

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Summary

Recently published nonrelativistic and quasirelativistic energy-adjustedab initio pseudopotentials representing the M(Z−28)+ cores of the second row transition metal atoms and the M(Z−60)+ cores of the third row transition metal atoms have been tested in SCF, CI(SD) and CEPA1 calculations of the spectroscopic constants (R e ,D e , and ω e ) of the ground states of the neutral and singly charged silver and gold dimers, and in state averaged CASSCF and multi-reference CI(SD) calculations of the spectroscopic constants (R e ,D e , ω e , μ e , ∂μ/∂R). Comparison is made with experimental and reliable theoretical data where available; in the case of the hydrides, additional calculations with pseudopotentials published by other groups have been made for comparison.

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References

  1. Krauss M, Stevens WJ (1984) Annu Rev Phys Chem 35:357

    Google Scholar 

  2. Wedig U, Dolg M, Stoll H, Preuss H (1986) Energy-adjusted pseudopotentials for transition-metal elements. In: Viellard A (ed) Quantum chemistry: the challenge of transition metals and coordination chemistry, NATO ASI Series C, vol 176. Reidel, Dordrecht, pp 79–89

    Google Scholar 

  3. Langhoff SR, Bauschlicher CW (1988) Annu Rev Phys Chem 39:181

    Google Scholar 

  4. Andrae D, Häußermann U, Dolg M, Stoll H, Preuss H (1990) Theor Chim Acta 77:123

    Google Scholar 

  5. Hay PJ, Wadt WR (1985) J Chem Phys 82:299

    Google Scholar 

  6. LaJohn LA, Christiansen PA, Ross RB, Atashroo T, Ermler WC (1987) J Chem Phys 87:2812

    Google Scholar 

  7. Langhoff SR, Davidson ER (1974) Int J Quantum Chem 8:61

    Google Scholar 

  8. Martin RL (1987) J Chem Phys 86:5027

    Google Scholar 

  9. Moore CE (1958) Atomic energy levels, vol. 3. Nat Bur Stand (US) Circ. No. 467

  10. Huzinaga S (1965) J Chem Phys 42:1293

    Google Scholar 

  11. Werner HJ, Universität Bielefeld, West Germany, Knowles PJ, University of Sussex, UK (1989) Program packagemolpro, CRAY-2 version. See also Werner HJ, Knowles PJ (1985) J Chem Phys 82:5053; Knowles PJ, Werner HJ (1985) Chem Phys Lett 115:259 for details about the MCSCF program and Werner HJ, Knowles PJ (1988) J Chem Phys 89:5803: Werner HJ, Knowles PJ (1988) Chem Phys Lett 145:514 for details about the CI program

  12. Hotop H, Lineberger WC (1985) J Phys Chem Ref Data 14:731

    Google Scholar 

  13. Basch H (1980) Faraday Symp R Soc Chem 14:149

    Google Scholar 

  14. Lee YS, Ermler WC, Pitzer KS (1980) J Chem Phys 73:360

    Google Scholar 

  15. Hay PJ, Martin RL (1985) J Chem Phys 83:5174

    Google Scholar 

  16. Ross RB, Ermler WC (1985) J Phys Chem 89:5202

    Google Scholar 

  17. Walch SP, Bauschlicher CW, Langhoff SR (1986) J Chem Phys 85:5900

    Google Scholar 

  18. Brown CM, Ginter ML (1978) J Mol Spectrosc 69:25

    Google Scholar 

  19. Bauschlicher CW, Langhoff SR, Partridge H (1989) J Chem Phys 91:2412

    Google Scholar 

  20. Chong DP, Langhoff SR (1986) J Chem Phys 84:5605

    Google Scholar 

  21. Balasubramanian K, Feng PY (1989) Chem Phys Lett 159:452

    Google Scholar 

  22. Ermler WC, Christiansen PA, private communication cited in [21] (

    Google Scholar 

  23. Schwerdtfeger P, Dolg M, Schwarz WHE, Bowmaker GA, Boyd PDW (1989) J Chem Phys 91:1762

    Google Scholar 

  24. Ramirez-Solis A, Daudey JP, Novaro O, Ruiz ME (1990) Z. Phys. D 15:71

    Google Scholar 

  25. Huber KP, Herzberg G (1979) Constants of diatomic molecules. Van Nostrand-Reinhold, New York

    Google Scholar 

  26. Tolbert MA, Beauchamp JL (1986) J Phys Chem 90:5015

    Google Scholar 

  27. Krauss M, Stevens WJ (1985) J Am Chem Soc 107:4385

    Google Scholar 

  28. Langhoff SR, Pettersson LGM, Bauschlicher Jr CW, Partridge H (1987) J Chem Phys 86:268

    Google Scholar 

  29. Balasubramanian K, Wang JZ (1990) Chem Phys 140:243

    Google Scholar 

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Authors and Affiliations

  1. Institute für Theoretische Chemie, Universität Stuttgart, Pfaffenwaldring 55, W-7000, Stuttgart 80, Federal Republic of Germany

    D. Andrae, U. Häußermann, M. Dolg, H. Stoll & H. Preuß

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  1. D. Andrae
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  2. U. Häußermann
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  3. M. Dolg
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  4. H. Stoll
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  5. H. Preuß
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Andrae, D., Häußermann, U., Dolg, M. et al. Energy-adjustedab initio pseudopotentials for the second and third row transition elements: Molecular test for M2 (M=Ag, Au) and MH (M=Ru, Os). Theoret. Chim. Acta 78, 247–266 (1991). https://doi.org/10.1007/BF01112848

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  • DOI: https://doi.org/10.1007/BF01112848

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