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I publications
Terms of reference:
to encourage the use of standard conventions and terminology
in the fields of molecular spectroscopy and molecular structure and
to oversee the compilation of key molecular spectroscopic data.
Thus, the responsibility of Commission I.5 is to cover
the two fields molecular structure and molecular spectroscopy from
both experimental and theoretical aspects. Realistically, its scope
at any time depends on its composition. The Commission has traditionally
been more focused on molecular spectroscopy than on molecular structure,
but this has been changed partly by the recent creation of its Subcommittee
on Theoretical Chemistry. The Commission includes a second subcommittee,
the Subcommittee on Notations and Conventions for Molecular Spectroscopy.
The Commission's recent activities have included:
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creation and publication, as a book, of the first
infrared intensity standards; publication of the extension of
wavenumber standards for infrared and visible radiation to an
accuracy as high as 10-5 cm-1;
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The Commission's current activities include:
- the development of proposals for the experimental parameters
of optical Fourier transform spectroscopy that should be reported
in papers that emphasize spectra obtained by this method;
- the development and collection of practical standards for NMR
spectroscopy which emphasize nuclear spin properties and conventions
for chemical shifts;
- the development of recommendations about the nomenclature and
use of spectroscopic intensity quantities;
- the development of recommendations about the practice of spectroscopy
under extreme conditions of sample pressure;
- the development of recommendations about notations and conventions
in photothermal spectroscopies for both basic and applied research;
- the development of recommendations about notations and conventions
in vibrational-rotational spectroscopy and in electronic- vibrational-rotational
spectroscopy;
- the development of guidelines for the declaration of the methodological
choices made when publishing results from semi-empirical calculations
and from molecular mechanics calculations;
- the exploration of the reliability of the computation of experimental
structure and properties of small molecules by density functional
calculations.
The Commission welcomes comments and suggestions about
its work. In particular, recommendations that certain areas within
its mandate are in need of standard values, or in need of agreement
about nomenclature, help us to keep our work directed to areas of
current importance to science.