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2 Polish Journal of Chemistry

2 1998

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

Andre J.-M.

Polish Journal of Chemistry

1998

Vol. 72, nr 7S

1304-1312

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.

Breakdown of the born-oppenheimer approximation in InCl X(1)Sigma(+) electric state

Molski M., Konarski J.

Polish Journal of Chemistry

1998

Vol. 72, nr 7S

1398-1404

Pure rotational transitions of (115)In(35)Cl, (115)In(37)Cl, (113)In(35)Cl and (113)In(37)Cl were analyzed to yield mass-independent radial parameters representing the internuclear potential energy and nonadiabatic rotational effect of the nuclei. From the determined t(In,Cl)-0 parameters, reflecting the purely the nonadiabatic rotational effect, and from experimental value of the dipole moment the rotational g-factor of four isotopic variants of InCl has been evaluated. The quality of the Born-Oppenheimer approximation and the extent of its breakdown in indium monochloride have been examined.