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Theoretica chimica acta

, Volume 35, Issue 1, pp 59–68 | Cite as

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

  • Reinhart Ahlrichs
Commentationes

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.

Key words

Reaction energies, computation of ∼ B2H6 Li2H2 

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Copyright information

© Springer-Verlag 1974

Authors and Affiliations

  • Reinhart Ahlrichs
    • 1
  1. 1.Institut für Physikalische Chemie und Elektrochemie der Universität KarlsruheGermany

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