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Ab Initio Variational Calculations of Molecular Vibrational-Rotational Spectra (Paperback, 1993 ed.)
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Ab Initio Variational Calculations of Molecular Vibrational-Rotational Spectra (Paperback, 1993 ed.)
Series: Lecture Notes in Chemistry, 61
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This work had its beginnings in the early 1980s at the University
ofWollongong, with significant contributions from Dr. Margret
Hamilton, Professors Peter G. Burton and Greg Doherty. The emphasis
was to develop computer code to solve the nuclear Schrodinger
problem. For bent triatomic molecules the project was fmally
realized at the University of Newcastle a decade or so later, with
the contribution from Ms. Feng Wan g. Aspects of this work are now
taught in the quantum mechanics and electron spectroscopy courses
at The University of Newcastle. Even now "complete" ab initio
solutions of the time-independent SchrOdinger equation is not
commonplace for molecules containing four atoms or more. In fact,
when using the Eckart-Watson nuclear Hamiltonian a further
restriction needs to be imposed; that is, the molecule is
restricted to undergoing small amplitudes of vibration. This
Hamiltonian is useful for molecules containing massive nuclei and
moreover, has been extremely useful in interpreting the
rovibrational spectra of small molecules. Nevertheless, a number of
nuclear Hamiltonians that do not embed an equilibrium geometry have
become well established and are extremely successful in
interpreting rovibrational spectra of floppy molecules.
Furthermore, solution algorithms vary greatly from research group
to research group and it is still unclear which aspects will
survive the next decade. For example, even for a triatomic molecule
a general form of a potential function has not yet been uncovered
that will generally interpolate with accuracy and precision ab
initio discrete surfaces.
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