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

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

BROWN, Hartsville, USA

BUNKER, McKELLAR, Ottawa, Canada

BOHN, Connecticut, USA

CASELLI, Garching bei Munchen, Germany

CHRISTEN, Tubingen, Germany

COCINERO, Bilbao, Spain


DE LUCIA, WINNEWISSER, Ohio State University, USA



ENDO, Hsinchu, Taiwan

FUJITAKE, Kanazawa, Japan

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

GRABOW, Hannover, Germany

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

GOU+FENG, Chongquing, China

HALONEN, Helsinki, Finland

HIROTA, Kanagawa, Japan


HOWARD, Oxford, UK

JAEGER, Edmonton, Alberta, Canad

JAMAN, Kolkata, India

KAWASHIMA, Kanagawa, Japan

KANG, Kennesaw, USA

KISIEL, Warsaw, Poland

KOBAYASHI, Toyama, Japan

KUKOLICH, Tucson, Arizona, USA

KUZE, Sophia University, Tokyo, Japan

LEGON, Bristol, UK

LEOPOLD, Minneapolis, Minnesota, USA

LESARRI, Valladolid, Spain (check out the BLOG !)

LEUNG, MARSHALL, Amherst College, USA

LIN, Texas, USA

LOPEZ+BLANCO, Valladolid, Spain


McCARTHY, Harvard, USA


McNAUGHTON, Monash, Australia

MELANDRI (Caminati), Bologna, Italy


NESBITT, Boulder, Colorado, USA

NGUYEN, [Stahl], Aachen, Germany, also at LISA, France

NOVICK, Middletown, Connecticut, USA

OBENCHAIN, Gottingen, Germany

OKA, Chicago, USA

OKABAYASHI, Shizuoka, Japan

OZEKI, Toho University, Japan (use online translator on this webpage)

PATE, Charlottesville, Virginia, USA

PEEBLES, Charleston, Illinois, USA

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


QUACK, Zurich, Switzerland

SANZ, King's College, London, UK

SEDO, Wise, Virginia, USA


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

SCHNELL, Hamburg, Germany


SURIN, Troitsk, Russia

TRETYAKOV, Nizhny Novgorod, Russia


URBAN, Praha, Czech Republic

WALKER, Newcastle, UK

WIDICUS WEAVER, Madison, Wisconsin, USA

WIJNGAARDEN, Manitoba, Canada

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.  at the I. Physikalishes Institut website, but apparently this is not being updated past Feb2019.  Alternative entry points: classic CDMS portal and VAMDC CDMS portal.

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. Search contents using HITRANonline (registration mandatory) and HITRAN on the web (registration optional)

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

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

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


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.  The preceding second edition is also freely available.

WaybackMachine = Internet Archive: you can, for example, check out previous versions of the PROSPE website

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 Florida, USA) and Jürgen Gauss (Universität Mainz, Germany)

BSE = Basis Set Exchange

UCSF Chimera = an Extensible Molecular Modeling System with powerful features for macromolecules, but also useful as an interactive viewer for small systems

Jmol: an open source HTML5 (in browser) viewer and a stand-alone Java viewer

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

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 (and there is also a Windows version).


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


        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

        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.


        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.


       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.


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.


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


Various must haves for the free academic desktop:

Firefox, SeaMonkey, Thunderbird - 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


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

FORTRAN: Fortran Wiki, Fortran2018  (New Features: note the declared obsolescence of COMMON, EQUIVALENE, Labelled DO), Modernising Old Fortran, Wikipedia Fortran entry, gfortran newsMichel Olagnon's list

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



Acta Chemica Scandinavica (open access archive 1947-1999)

Acta Physica Polonica A

Bull.Chem.Soc. Japan (open access to issues 1926-1991)

Chemical Physics Letters and Chemical Physics


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 Journal of Molecular Structure THEOCHEM (up to 2010) -> from 2011 the name is 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

Zeitschrift fur Naturforschung A (Older issues are free content: use the "ISSUES" tab just underneath the header panel)

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



Institute of Physics, Polish Academy of Sciences

Rotational spectroscopy at IFPAN PROSPE database