Correlation and polarization effects in the thermochemical properties of small boron hydrides

• Published in: Chemical physics letters 1983-01, Vol.103 (1), p.59-62
• Main Authors: Vincent Ortiz, J., Lipscomb, William N.
• Format: Article
• Language: English
• Subjects: Atomic and molecular collision processes and interactions; Atomic and molecular physics; Exact sciences and technology; Interatomic and intermolecular potentials and forces, potential energy surfaces for collisions; Physics
• ISSN: 0009-2614; 1873-4448
• DOI: 10.1016/0009-2614(83)87073-0

The dissociation energy of B 2H 6 into 2BH 3 has been calculated as 40 kcal/mole at the 6-311G**/MBPT(3) level, and the dependence of this value on various levels of approximation is exhibited. In B 3H 7 the 2102 C s isomer is only 3.5 kcal/mole below the 1103ST C 2V model, which is in turn only 4.2 kcal/mole below the B 2H 5BH 2 model (2011 C s) in predicted stability at the 6-31G*/MBPT(3) level. Reaction energies for the formation of B 3H 9 are also reported. In all of these studies the approximation of additive energies for extension of a Hartree-Fock energy by polarization and by configuration interaction is within ≈5 kcal/mole, and often less, as compared with the exact energy of the mush larger full calculation in which both effets are included.