Rotational spectroscopy at IFPAN PROSPE database
 
 
 
  Research groups in rotational spectroscopy + some scientific neighbours
ALONSO, Valladolid, Spain

AMANO, Ibaraki University, Japan

ANTTILA, Oulu, Finland

ARUNAN, Bangalore, India

BAUDER, Zurich, Switzerland

BETTENS, Singapore

BUNKER, McKELLAR, WATSON, Ottawa, Canada

BOHN, Connecticut, USA

CAMINATI, Bologna, Italy

CAZZOLI, Bologna, Italy

COX, Bristol, UK

DE LUCIA, Ohio State University, USA

DEMAISON et.al., Lille, France

DUMESH and the Troitsk Institute home page

DYUBKO...ILYUSHIN, Kharkov, Ukraine

ENDO, Tokyo, Japan

FRASER, HOUGEN, SUENRAM at NIST, Gaithersburg, USA

GERRY, Vancouver, Canada

GODFREY, Monash, Australia

GRABOW, Hannover, Germany

GUARNIERI, Kiel, Germany (now at the Technical Faculty of the University)

HALONEN, Helsinki, Finland

DEMAISON et.al., Lille, France

DUMESH and the Troitsk Institute home page

DYUBKO...ILYUSHIN, Kharkov, Ukraine

ENDO, Tokyo, Japan

FRASER, HOUGEN, SUENRAM at NIST, Gaithersburg, USA

GERRY, Vancouver, Canada

GODFREY, Monash, Australia

GRABOW, Hannover, Germany

GUARNIERI, Kiel, Germany (now at the Technical Faculty of the University)

HALONEN, Helsinki, Finland

HARMONY, Kansas, USA

HOWARD, Oxford, UK

JAEGER, Edmonton, Alberta, Canada

JAMAN, NANDI, Calcutta, India

KUCZKOWSKI, Ann Arbor, Michigan, USA

KUKOLICH, Tucson, Arizona, USA

LEGON, Exeter, UK

LEOPOLD, Minneapolis, Minnesota, USA

MAEDER, Kiel, Germany

MOLLENDAL, Oslo, Norway

NESBITT, Boulder, Colorado, USA

NOVICK, Middletown, Connecticut, USA

OKA, Chicago, USA

PATE, Charlottesville, Virginia, USA

PEEBLES, Charleston, Illinois, USA

SAYKALLY, Berkeley, USA

STAHL, Aachen, Germany

THADDEUS, Harvard, USA

TUBERGEN, Kent, USA

WINNEWISSER (G.) et al., Cologne, Germany: home page and research groups

WINNEWISSER (B.+M.), formerly of Giessen, Germany and currently Adjunct Professors at Ohio State, USA

WOODS, Madison, USA

ZIURYS, Tucson, Arizona, USA

      

  Databases of direct relevance to rotational spectroscopy
Stewart Novick's listing of papers in rotational spectroscopy of weakly bound complexes

JPL Molecular Spectroscopy - the entry point to the JPL Submillimeter, Millimeter, and Microwave Spectral Line Catalog and to the SPFIT/SPCAT program package of H.M.Pickett

The NIST Physical Reference Data - the entry point to a lot of useful data including current Fundamental Physical Constants and compilation of Recommended Rest Frequencies for Observed Interstellar Molecular Microwave Transitions

The Cologne database for Molecular Spectroscopy

Eizi Hirota's High Resolution Molecular Spectroscopy Database (under construction)

HITRAN = HIgh resolution TRANsmission molecular absorption database

List of reported interstellar and circumstellar molecules

Current atomic masses and abundances: synthetic table at NIST and primary data for masses, and isotopic compositions

Molecular Spectroscopic Constants Database at National Institute of Advanced Industrial Science and Technology, Japan

MOGADOC = Molecular GAsphase DOCumentation database, now distributed by University of Ulm, Germany.

DiRef and MolRef (under construction), bibliographies of spectroscopic data on diatomics and polyatomics

     

  Other useful databases
PSIgate - Physical Sciences Information gateway

WebElements

CHEMDEX - Directory of chemistry on the Internet at Sheffield University

NIST Chemistry WebBook

QCPE (Quantum Chemistry Program Exchange), there is also a useful links section

Water structure and behavior, including hydrogen bonding in water by Martin Chaplin, UK

Directory of Scientific Manufacturers all over the World

      

  ab initio
The GAMESS home page, Ames Laboratory/Iowa State University

The PC GAMESS home page of Alex Granovsky, Moscow State University, or its relation at Ameslab

GAMESS-UK

Gaussian Basis Set Order Form: UK and USA

MOLDEN (graphical structure and wavefunction viewer)

      

  Software for rotational spectroscopy
       PROSPE - Programs for ROtational SPEctroscopy, at IFPAN

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        H.M.Pickett's programs SPCAT/SPFIT at JPL - these programs have become the workhorse of fitting/prediction of many types of spectra owing to generalised way of setting up the Hamiltonian - the current author documentation is in the file http://spec.jpl.nasa.gov/ftp/pub/calpgm/spinv.html

        Additional user information on these programs is available in Koeln and in the PICKETT section of the PROSPE site, where various accessory programs can also be found.

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        The jb95 program for general spectroscopic analysis by David D.Plusquellic from NIST. This is a Windows program and operates from a graphical interface. It takes [frequency,intensity] data pairs and allows the user to proceed through line identification, measurement, assignment of quantum numbers towards spectroscopic constants.

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        INFIA Spectrum Analysis Program of Robert Brotherus, Helsinki, for analysis of vibration-rotation (and pure rotation?) spectra of linear molecules. Description published in an article in Computational Chemistry.

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       AsyrotWin Asymmetric top fitting/predictive program for transitions between two different states, published by R.H.Judge and D.J.Clouthier. Windows interface, Hamiltonian up to octic, J up to 999, and plots of predictions. Described in Computer Physics Communications, 135, 293-311(2001), and available from their program archive (at a cost of 80 Euros to non-subscribers).

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        Georg Ole Soerensen's anonymous ftp site kl5axp.ki.ku.dk (in the subdirectory /unix). This is located on a VAX machine and contains four C programs (in the archive gos_programs.tar):

  • flinda - program for fitting of harmonic valence or symmetry force constants to spectroscopic constants
  • funcfit - fitting of function parameters to a set of points by a least squares method
  • rotfit - Fitting of rotational constants to a set of observed microwave transitions by a least squares method, and precalculation of microwave lines from the fitted constants or from constants given as input
  • vibrot - calculates vibrational frequencies from structure, force constants and atomic masses

      

  Miscellaneous software
gle, up to v.3.3 and as resurrected v3.5. Also see the discussion and links in the gle section on the main PROSPE page

Ghostview/Ghostscript home page of the freely available previewer/printer for PostScript files - this also contains many links to related sites

MiKTEX, an up-to-date implementation of TeX for Windows on i86 systems.

GoldenPen - a handy programmers editor for the Windows world, incorporating the useful vertical block functions, for moving columns of characters

WINE - Windows for Unix, for executing Win32 code on Intel machines under Linux. I've actually only used the version of Wine from the PC GAMESS site (details), to run PC GAMESS as well as numbercrunching programs from the PROSPE and other sites compiled for Windows. Graphics are apparently available with X-Windows.

Numbercrunching and FORTRAN comparisons: NAS, Michael Olagnon (including extensive FORTRAN related links), and Polyhedron

PSPLOT - A free Fortran-callable PostScript Plotting Library, which allows direct generation of PostScript drawings from user's Fortran program

      

  Journals
Acta Physica Polonica A

Chemical Physics Letters and Chemical Physics

ChemPhysChem

Journal of Chemical Physics

Journal of Molecular Spectroscopy and its European link

Journal of Molecular Structure and JMSt THEOCHEM

Journal of Physical Chemistry A

Physical Chemistry Chemical Physics , its tables of contents and Faraday Discussions

Structural Chemistry

and also:

NATURE (Physics Portal),   SCIENCE,   Physics Today,   New Scientist,   Scientific American,   Swiat Nauki,   Wiedza i Zycie

      

  Pictures of actual hardware for rotational spectroscopy
FTMW spectrometer at NIST

Novick's FTMW spectrometer at Wesleyan (note Helmoltz coils + Novick)

The COBRA FTMW spectrometer at Hannover

Ziurys MMW spectrometer at University of Arizona

The venerable Hewlett-Packard Stark-modulation spectrometer (at Valladolid), fondly remembered by many as the first with the capability of relatively easy, broad-band recording of rotational spectra

FTMW and MMW spectrometers at this site

      

  Educational resources for rotational spectroscopy

These links lead to information on the web useful to those less familiar with this field.

Tutorial on Millimeter and Submillimeter Techniques, Ohio State, USA

Tutorial on Fourier Transform Microwave (FTMW) Spectroscopy including a movie, Edmonton, Canada

Tutorial on FTMW spectroscopy at Tucson, USA

Microwave Spectroscopy Tutor by Ian J. McNaught and Rory Moore - a freely downloadable program if you subscribe to Journal of Chemical Education

Discussion of Molecular Spectra in HyperPhysics

Toshiaki Okabayashi's home page for Microwavers

And if you want to know how to keep a notebook have a look at this: Linus Pauling Research Notebooks

      

Webmaster: kisiel@ifpan.edu.pl


Rotational spectroscopy at IFPAN PROSPE database