Physical Chemistry Division (I)

Commission on Molecular Structure
and Spectroscopy (I.5)

This commission was discontinued in December 2001. The work of the Physical and Biophysical Chemistry Division is now organized as projects.

Chairman: Prof. J. E. Bertie
Secretary: Prof. P. Klaeboe

> List of Members
> Current Projects

Recent Reports and other Publications

> Minutes of Meetings, Brisbane, Australia, 30 June -2 July 2001: Full text - pdf 93KB

> Minutes of Meetings, Berlin, Germany, 8-10 August 1999: Summary published in Chem. Int. 22(3), 2000; Full text - pdf 50KB

> Division I publications

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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:

• 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;
• publication of three papers on notations and conventions for molecular spectroscopy; publication of a book entitled Nonlinear Spectroscopy for Molecular Structure Determination;
• publication of recommendations about the experimental parameters that should be reported in papers which present nuclear magnetic resonance results and the symbols to be used for quantities relevant to NMR;
• publication of guidelines for the declaration of the methodological choices made in the computations when publishing results from ab initio calculations.

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.

 

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