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The influence of electron correlation on reaction energies. The dimerization energies of BH3 and LiH

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Abstract

Results of rigorous computations employing extended Gaussian-type basis sets are reported for BH3, B2H6, LiH, and Li2H2 in their respective equilibrium geometries. The dimerization energy of BH3 is calculated as −20.7 kcal/mol within the Hartree-Fock approximation and as −36.6 kcal/mol if electron correlation is included. The corresponding results for the dimerization of LiH are −47.3 kcal/mol and −48.3 kcal/mol. Partitioning of the correlation energy contributions allows to attribute the effect of electron correlation to the increase of next neighbour bond interactions on the dimerization of BH3 and LiH. The difficulties of accurate computations of reaction energies are discussed in detail.

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References

  1. Ahlrichs,R.: Theoret. Chim. Acta (Berl.)17, 348 (1970)

    Article  CAS  Google Scholar 

  2. Ahlrichs, R.: Chem. Phys. Letters19, 174 (1973)

    CAS  Google Scholar 

  3. Laws,E., Stevens,R.M., Lipscomb,W.N.: J. Am. Chem. Soc.94, 4461 (1972)

    CAS  Google Scholar 

  4. Burnelle,L., Kauman,J.J.: J. Chem. Phys.43, 3450 (1965)

    Article  Google Scholar 

  5. Buenker,R.J., Peyerimhoff,S.D., Allen,L.C., Whitten,J.L.: J. Chem. Phys.45, 2825 (1966)

    Google Scholar 

  6. Duke,B.J.,Linnett,J.W.: Trans. Faraday Soc.62, 2955 (1966)

    Article  CAS  Google Scholar 

  7. Switkes,E., Stevens,R.M., Lipscomb,W.N., Newton,M.D.: J. Chem. Phys.51, 2085 (1969)

    CAS  Google Scholar 

  8. Edmiston, C., Lindner, P.: Int. J. Quantum Chem.7, 309 (1973)

    Article  CAS  Google Scholar 

  9. See Gangulin,P.S., McGee,H.A.: J. Chem. Phys.50, 4658 (1969) and references therein

    Google Scholar 

  10. Palke,W.E., Lipscomb, W.N.: J. Am. Chem. Soc.88, 2384 (1966)

    Article  CAS  Google Scholar 

  11. Gelus,M., Ahlrichs,R., Staemmler,V., Kutzelnigg,W.: Chem. Phys. Letters7, 503 (1970)

    CAS  Google Scholar 

  12. Jungen,M., Ahlrichs,R.: Theoret. Chim. Acta (Berl.)17, 339 (1970)

    Article  CAS  Google Scholar 

  13. Edmiston,C., Kraus,M.: J. Chem. Phys.42, 1119 (1965); J. Chem. Phys.45, 1833 (1966)

    Article  CAS  Google Scholar 

  14. Hall,J.H., Marynick,D.S., Lipscomb,W.N.: Inorg. Chem.11, 3126 (1972)

    CAS  Google Scholar 

  15. Mappes,W., Friedman,S.A., Fehlner,T.P.:J. Phys. Chem.74, 3307 (1970) see also Ref. 3

    Article  CAS  Google Scholar 

  16. Kollman,P., Bender,C.F., Rothenberg,S.: J. Am. Chem. Soc.94, 8016 (1972)

    CAS  Google Scholar 

  17. Sinanoglu,O.: Advan. Chem. Phys.6, 315 (1964);14, 237 (1969)

    CAS  Google Scholar 

  18. For a recent review see e.g. Davidson,E.R.: Advan. Quantum Chem.6, 201 (1972), see also Ref. 20

    Google Scholar 

  19. Ahlrichs,R.: to be published

  20. Kutzelnigg,W.: Theoret. Chim. Acta (Berl.)1, 327 (1963)

    CAS  Google Scholar 

  21. Meyer,W.: Int. J. Quantum Chem. S5, 341 (1971)

    Google Scholar 

  22. Meyer,W.: J. Chem. Phys.58, 1017 (1973)

    Article  CAS  Google Scholar 

  23. See e.g. Ref. 20 and references therein

  24. See e.g. Primas,H. in: Modern Quantum Chemistry, O. Sinanoglu (Ed.), Vol. 2, p. 45–74. New York: Academic Press 1965

    Google Scholar 

  25. Meyer,W.: Private communication

  26. Ahlrichs,R., Kutzelnigg,W., Lischka,H., Staemmler,V.: To be published

  27. Foster,J.M., Boys,S.F.: Rev. Mod. Phys.32, 303 (1960)

    CAS  Google Scholar 

  28. Driessler,F., Ahlrichs,R.: Chem. Phys. Letters23, 571 (1973)

    CAS  Google Scholar 

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

    Article  Google Scholar 

  30. Ahlrichs,R.: Theoret. Chim. Acta (Berl.)33, 157 (1974)

    Article  CAS  Google Scholar 

  31. Ahlrichs, R., Kutzelnigg,W., Lischka,H., Staemmler, V.: In preparation

  32. Bartell,L.S., Carrol,B.L.: J. Chem. Phys.42, 1135 (1965)

    CAS  Google Scholar 

  33. Cade,P.E., Huo,W.M.: J. Chem. Phys.44, 1849 (1966)

    Article  Google Scholar 

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  1. Institut für Physikalische Chemie und Elektrochemie der Universität Karlsruhe, Germany

    Reinhart Ahlrichs

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  1. Reinhart Ahlrichs
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Ahlrichs, R. The influence of electron correlation on reaction energies. The dimerization energies of BH3 and LiH. Theoret. Chim. Acta 35, 59–68 (1974). https://doi.org/10.1007/BF02394558

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  • DOI: https://doi.org/10.1007/BF02394558

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