Rotational spectroscopy at IFPAN PROSPE database


Institute of Physics, Polish Academy of Sciences
Listed alphabetically by surname of group leader
Databases for rotational spectroscopy
Selected databases for chemistry and physics
Mainly related to the GAMESS package
Computer programs for rotational spectroscopy
Useful freely available software
Links to the principal journals for this field
Pictures of some rotational spectrometers
 
 
 

       

  Research groups in rotational spectroscopy + some scientific neighbours
The creativity of website owners, particularly due to attempts at unification at large institutions, knows no bounds.  Some links seem to change at an alarming rate and it is a recurring detective story to update. Please inform this webmaster about necessary corrections.


ALONSO, Valladolid, Spain

ARUNAN, Bangalore, India

BETTENS, Singapore

BEVAN, Texas, USA

BLAKE, CalTech, USA (now also home of the original Flygare spectrometer)

BUNKER, McKELLAR, WATSON, Ottawa, Canada

BOHN, Connecticut, USA

CAMINATI+MELANDRI,  Bologna, Italy

CAZZOLI+DORE+ESPOSTI+PUZZARINI, Bologna, Italy

COCINERO, Bilbao, Spain

COOKE, NY, USA

DE LUCIA, WINNEWISSER, Ohio State University, USA

DROUIN+PEARSON, Pasadena, USA

DUMESH and the Troitsk Institute home page

DYUBKO..BASKAKOV, ILYUSHIN, Kharkov, Ukraine

ENDO, Tokyo, Japan

FUJITAKE, Kanazawa, Japan

GRONER, DURIG, University of Missouri - Kansas City, USA

GRUBBS, Missouri University of Science and Technology, Rolla, USA

HOUGEN, LOVAS, PLUSQUELLIC, DOUGLASS at NIST, Gaithersburg, USA

GERRY, Vancouver, Canada

GODFREY, Monash, Australia

GRABOW, Hannover, Germany

GUARNIERI, Kiel, Germany: follow the links to RESEARCH, then MOLECULE SPECTROSCOPY

HALONEN, Helsinki, Finland

HOWARD, Oxford, UK

JAEGER, Edmonton, Alberta, Canada

JAMAN, Calcutta, India

KAWASHIMA, Kanagawa, Japan

KISIEL, Warsaw, Poland

KOBAYASHI, Toyama, Japan

KRUPNOV (TRETYAKOV), Nizhny Novgorod, Russia

KUKOLICH, Tucson, Arizona, USA

KUZE, Sophia University, Tokyo, Japan

LEGON, Bristol, UK

LEOPOLD, Minneapolis, Minnesota, USA

LESARRI, Valladolid, Spain

LEUNG, MARSHALL, Amherst College, USA

MAEDER, Kiel, Germany

MOLLENDAL, Oslo, Norway

NESBITT, Boulder, Colorado, USA

NOVICK, Middletown, Connecticut, USA

OKA, Chicago, USA

Oulu Infrared Spectroscopy, Oulu, Finland

PATE, Charlottesville, Virginia, USA

PEEBLES, Charleston, Illinois, USA

PETKIE, Wright State University, Dayton, USA

PRATT, Pittsburgh, USA (group website link on lower left)

QUACK, Zurich, Switzerland

SAYKALLY, Berkeley, USA

SCHLEMMER et al., Cologne, Germany: Institute home page and research groups

SHIPMAN, Florida, USA

STAHL, Aachen, Germany

TANAKA, Fukuoka, Japan (Japanese only)

THADDEUS, McCARTHY, GOTTLIEB, Harvard, USA

TUBERGEN, Kent, USA

URBAN, Praha, Czech Republic

WALKER, Newcastle, UK

WIDICUS WEAVER, Atlanta, Georgia, USA

WIJNGAARDEN, Manitoba, Canada

WLODARCZAK et.al., Lille, France

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

XU, Edmonton, Canada

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:

CDMS = the Cologne Database for Molecular Spectroscopy: entries and search

Eizi Hirota's High Resolution Molecular Spectroscopy Database and its description (still under construction, but guest user trial access possible)

HITRAN = HIgh resolution TRANsmission molecular absorption database. A useful list of spectroscopic databases is available in the other lists section of that website

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

SpectralCalc - a range of useful on-line calculators, mainly related to atmospheric science and based on high-resolution data from HITRAN and other databases. Basic version is free access but if you get hooked you will have to pay.

W.C.Bailey's Calculation of Nuclear Quadrupole Coupling Constants in Gaseous State Molecules (and the alternative, but less frequently updated version)

The Smithsonian/NASA Astrophysics Data System

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

List of reported interstellar and circumstellar molecules

Point Group Symmetry Character Tables

     

  Other useful databases

WebElements

CHEMDEX - Directory of chemistry on the Internet at Sheffield University

NIST Chemistry WebBook

IUPAC Gold Book (Compendium of Chemical Terminology)

IUPAC Green Book (Quantities, Units and Symbols in Physical Chemistry), now in freely available third edition (carrying the RSC watermark),  The preceding second edition is also freely available.

Water Structure and Science by Martin Chaplin

      

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

Firefly (formerly PC GAMESS) Home Page of Alex A. Granovsky + team, Moscow State University

CFOUR (Coupled-Cluster techniques for Computational Chemistry) developed by groups  of John F. Stanton (University of Texas at Austin, USA) and Jürgen Gauss (Universität Mainz, Germany)

EMSL Basis Set Exchange

MOLDEN of Gijs Schaftenaar = "a pre- and post-processing program of molecular and electronic structure". Most often used as a visualiser of results from popular ab initio packages and runs on Unix/Xwindows systems.

MacMolPlt of Brett Bode, which is a handy visualiser of ab initio output running on several operating systems including Windows

      

  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.pdf

        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, as well as a Crib-sheet.

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        There is currently considerable activity in the field of developing efficient tools for dealing with broadband high-resolution spectra. A brief comparison of features and links can be found here.

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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).

     

  Miscellaneous software
GLE (Graphics Layout Engine) is a package for creating high quality diagrams with the use of an ASCII scripting language.  It is in active development and most recent versions come with QGLE viewer/WYSIWYG editor. GLE is ideal for automatic generation of diagrams that can then be tweaked by manual reediting of the scripts.   See also the discussion in the gle section on the main PROSPE page, and these notes on gle history.

GLE has now had more than twenty years of use in academia for drawing publication quality diagrams. As an example, the scientific publications and the PhD Theses of the research group of this webmaster use GLE as the primary drawing tool.

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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.

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Editing spectroscopic data files puts a premium on those text editors which can deal efficiently with multimegabyte file sizes and have columnar editing  functions.  Useful freely available editors of this type:

PSPAD - by Jan Fiala of the Czech Republic, this is currently our favourite free text editor
VIM - included with most LINUX distributions and will appeal especially to those who have experienced the vi editor.  The port for Windows is called GVIM

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Various must haves for the free academic desktop:

Mozilla - Internet browser/html editor/e-mail client
LibreOffice and OpenOffice (?) - word processor/spreadsheet/vector drawing packages
Putty - Telnet/SSH client
Filezilla - ftp client (and server)
IrfanView - compact graphic viewer/editor/converter
GIMP - the GNU Image Manipulation Program, versions for Windows available here
Inkscape - graphics package with vector graphics
CygwinX - Xwindows server/client for Windows, offering a freeware route to run programs such as Molden above in a Win32 environment

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WINE - Windows for Unix, allowing execution of Win32 code on Intel machines under Linux. 

Number crunching and FORTRAN comparisons: Michael Olagnon (including extensive FORTRAN related links), and Polyhedron

LAPACK (Linear Algebra Package) resulting from a project originally aiming to make the widely used EISPACK and LINPACK libraries run efficiently on shared-memory vector and parallel processors.  Precompiled LAPACK for Windows libraries are also available.  You will find much useful information in this Wikipedia entry on LAPACK.

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

ASYMPTOTE - Vector drawing graphics language for mathematical drawings compatible with TEX/LATEX

      

  Journals
Acta Physica Polonica A

Bull.Chem.Soc. Japan issues 1926-1991 available at Journal@rchive

Chemical Physics Letters and Chemical Physics

ChemPhysChem

Journal of Chemical Physics and its EPAPS index (this is an ftp: link so do not use IE)

Journal of Molecular Spectroscopy and JMS Supplementary Material Archives at Ohio State

Journal of Molecular Structure and JMSt THEOCHEM -> now Computational and Theoretical Chemistry

Journal of Physical Chemistry A

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

Spectrochimica Acta A

Structural Chemistry

and also:

NATURE (+ Nature Physics),   SCIENCE,   Physics Today,   New Scientist,   Scientific American,   Sky and Telescope, 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 University College London, 1979) fondly remembered by many as the first with the capability for relatively easy, broad-band recording of rotational spectra. A modified version is still in operation in Valladolid.

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

The Calculation of Rotational Energy Levels and Rotational Line Intensities in Diatomic Molecules by Jon T. Hougen, originally published as NBS Monograph 115 (1970)

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

Institute of Physics, Polish Academy of Sciences

Rotational spectroscopy at IFPAN PROSPE database