Calculation of the dispersion contribution to the interaction energy of two hydrogen molecules at large but finite distances

✍ Scribed by E. Kochanski

• Publisher: Elsevier Science
• Year: 1971
• Tongue: English
• Weight: 455 KB
• Volume: 10
• Category: Article
• ISSN: 0009-2614
• DOI: 10.1016/0009-2614(71)87033-1

✦ Synopsis

An attempt to c&t&de the dispersion energy between two hydrogen motecuies by a pertu&ative procednre and from a simple product of the individua.! mobc,&r Has&e+Fock wavefunctions (ab initio, using small basis sets) has been made. The results are very much smaller than the semi~mpirical calculations but, qualitatively, it hasbeen found that the main con~bution is due to the frost virtual orbital, that seems to justify the ~rni~rn~~~ ideas. Our vdlues, though still small, incream strongly if we use the expectation v&es of the respective hamiltonian for theenerey denominator instead of the energy eigenvrtlues of the Hartree-Fock hamiltonians.