Least-Squares Mass-Dependence Molecular Structures.
The major part of the difference between the zero-point and equilibrium moment of inertia of a molecule is a homogeneous function of degree 12 in the atomic masses. The use of explicit mathematical models of is studied here as a means of determining near-equilibrium molecular structures from the zero-point moments of inertia of a range of isotopomers. It is found that models with more than two parameters per axis generally give strongly correlated fits for the number of isotopomers typically available. The two-parameter model, where N is the number of atoms, mi are the atomic masses, and M is the molecular mass, usually gives well-conditioned fits with standard deviations in the parts-per-million range, and structures called that are often close to equilibrium structures. Laurie-type corrections for hydrogen atoms and parameters to describe isotopic rotations of the epsilon tensor can also be included. Copyright 1999 Academic Press.
Watson
JK
Steacie Institute for Molecular Sciences, National Research Council of Canada, Ottawa, Ontario, K1A 0R6, Canada
Roytburg
A
Ulrich
W