Commission on Molecular Structure and Spectroscopy (I.5)

doi:10.1515/ci.2000.22.3.87

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Commission on Molecular Structure and Spectroscopy (I.5)

Published/Copyright: September 1, 2009

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From the journal Chemistry International -- Newsmagazine for IUPAC Volume 22 Issue 3

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Reports from Commissions and Division Committees

Commission on Molecular Structure and Spectroscopy (I.5)

Summary of Minutes of Commission Meeting at IUPAC General Assembly, Berlin, Germany, 8—10 August 1999

Thirteen members of the Commission on Molecular Structure and Spectroscopy (I.5), including national representatives and observers, met for three days during the 40^thGeneral Assembly at die Freie Universität, Berlin, Dahlem. Two new titular members, Profs. R. McDowell and N. Hirota, and two new associatie members, Profs. P. v. R. Schleyer and Quing-Shi Zhu, were introduced.

Four projects were completed, and three of these were published in Pure and Applied Chemistry (PAC): J. E. Bertie, Specification of Components, Methods, and Parameters in Fourier Transform Spectroscopy by Michelson and Related Interferometers, PAC, 70, 2039— 2045 (1998), which will also be published in the Australian Journal of Chemistry; R. K. Harris, J. Kowalewski, and S. Cabral de Menezes, Parameters and Symbols for Use in Nuclear Magnetic Resonance, PAC, 69, 2489—2495 (1997), which has also been published in two journals devoted to NMR spectroscopy; and J. E. Boggs, Guidelines for the Presentation of Methodological Choices in the Publication of Computational Results, Part A. Ab Initio Electronic Structure Calculations, PAC, 70, 1015—1018 (1998). One article was approved by the Commission: J. J. P. Stewart, Guidelines for the Presentation of Methodological Choices in the Publication of Computational Results, B. Semiempirical Electronic Structure Calculations, to be submitted to PAC. The following book has been published: Nonlinear Spectroscopy for Molecular Structure Determination (editors: R. W. Field, E. Hirota, J. P. Maier, and S. Tsuchiya), 276 pages, Blackwell Science, Oxford, 1998.

Other projects are close to completion: R. S. McDowell, J. E. Bertie, P. R. Bunker, J.-M. H. Flaud, J. T. Hougen, P. Rosmus, J. K. G. Watson, and B. P. Winnewisser, "Notations and Conventions in Molecular Spectroscopy: Part 4. Rotation-Vibration Spectroscopy", which, after minor changes, will be submitted to PAC; R. K. Harris, E. Becker, W. Bremser, S. Cabral de Menezes, R. Goodfellow, and P. Granger, "Provisional Recommendations for NMR Nomenclature, Nuclear Spin Properties, and Conventions for Chemical Shifts", which is nearly finished and will be submitted to PAC and possibly to other NMR journals; and R. Janoschek, "The Computation of Experimental Structure and Properties of Small Molecules by Ab Initio Calculations", which is a comprehensive work of about 100 pages that will, after completion, be submitted to a specialized journal.

An extensive report of about 220 pages on high-pressure spectroscopy by A. M. Heyns, D. M. Adams, W. B. Holzapfel, M. N. Nicol, and Ph. Pruzan, Spectroscopy under Extreme Conditions of Pressure and Temperature, will, it is hoped, be completed in the near future, possibly to be published as a book. A preliminary report by M. Terazima and N. Hirota, Quantities, Terminology, and Symbols in Photothermal and Related Spectroscopies, was presented; it is hoped that the work will be completed in 2001. The project of J. E. Boggs, "Guidelines for the Presentation of Methodological Choices in the Publication of Computational Results, C. Molecular Mechanics Calculations", has been delayed because of slow cooperation with Commission I.7. Joint meetings were held between Commission I.5 and Commissions V.4 and I.1. With Commission V.4, the pending projects of each commission were reported, and various projects of common interest were discussed. Additions and alterations that should be included in the next edition of the "Green Book" (Quantities, Units, and Symbols in Physical Chemistry) were discussed with Commission I.1.

It is a general belief among the members of Commission I.5 that the new organization of IUPAC after 2001 will have a negative influence on the future scientific activity of IUPAC, leading to more political and less scientific activity.

The chairman, John E. Bertie, thanked the members for their contributions to the work of Commission I.5.

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Peter Klaeboe

Secretary

IUPAC Commission on Molecular Structure and Spectroscopy I.5

Published Online: 2009-09-01

Published in Print: 2000-05

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https://doi.org/10.1515/ci.2000.22.3.87