Vol. 22, No. 3
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, 810 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 40th General 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, 24892495 (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, 10151018 (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,
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
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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IUPAC Commission on Molecular Structure and Spectroscopy I.5