Total energies and equilibrium bond lengths of molecules: myths or realities, the example of the hydrogen molecule

• Autorzy: Andre, J.-M.
• Języki publikacji: EN

Abstrakty

EN

In this paper, simple consideration of use in everyday quantum chemistry are reviewed. They stress the fact that the 'classical' concepts of total energy and of bond lengths in molecules are based on severe approximation and are not as such accessible to direct experimentation, due to Heisenberg's uncertainty principle and to its main consequence in molecules: the existence of a residual zero point vibration. In this paper, we address successively (a) the determination of total energies, and (b) the meaning of an 'equilibrium' bond length.

Słowa kluczowe

EN

Born-Oppenheimer approximation; zero point energy; bond distances

• Czasopismo: Polish Journal of Chemistry
• Rocznik: 1998
• Tom: Vol. 72, nr 7S
• Strony: 1304-1312
• Opis fizyczny: Bibliogr. 16 poz., tab.

Twórcy

autor

Andre, J.-M.