AMANO, Ibaraki University, Japan

ARUNAN, Bangalore, India

BAUDER (retired), SCHAFER, Zurich, Switzerland

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, Bologna, Italy

CAZZOLI, Bologna, Italy

COOKE, University of North Texas, USA

COX, Bristol, UK

DE LUCIA, HERBST, WINNEWISSER, Ohio State University, USA

DEMAISON, WLODARCZAK et.al., Lille, France

DUMESH and the Troitsk Institute home page

DYUBKO..BASKAKOV, ILYUSHIN, Kharkov, Ukraine

ENDO, Tokyo, Japan

FRASER, HOUGEN, LOVAS, PLUSQUELLIC 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

KRUPNOV (TRETYAKOV), Nizhny Novgorod, Russia

KUCZKOWSKI, Ann Arbor, Michigan, USA

KUKOLICH, Tucson, Arizona, USA

LEGON, Bristol, UK

LEOPOLD, Minneapolis, Minnesota, USA

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

PRATT, Pittsburgh, USA

QUACK, Zurich, Switzerland

SAYKALLY, Berkeley, USA

STAHL, Aachen, Germany

THADDEUS, Harvard, USA

TUBERGEN, Kent, USA

URBAN, Praha, Czech Republic

WIJNGAARDEN, Manitoba, Canada

WINNEWISSER (G.) et al., Cologne, Germany: Institute 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

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:

• Molecular Spectral Databases (Microwaves) consisting of three separate databases for diatomic, triatomic, and hydrocarbon molecules
• Compilation of Recommended Rest Frequencies for Observed Interstellar Molecular Microwave Transitions
• current Fundamental Physical Constants
• Atomic Weights and Isotopic Compositions

CDMS = the Cologne Database for Molecular Spectroscopy

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

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

Abbreviated on-line version of the IUPAC Green Book "Quantities, Units and Symbols in Physical Chemistry"

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

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

The PC GAMESS home page of Alex A. Granovsky + team, Moscow State University. This package is currently changing its name to FIREFLY, which will be the only valid name as of October 17, 2009

PC-GAMESS hints and specific options

GAMESS-UK

ACES II and CFOUR

Gaussian Basis Set Order Form: UK and USA

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

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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).

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
GoldenPen - this was the first editor of this type we used, alas its development seems to have ceased

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Various must haves for the free academic desktop:

Mozilla - Internet browser/html editor/e-mail client
OpenOffice - word processor/spreadsheet/vector drawing package
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
VNC - Virtual Network Computing allowing a desktop of one machine to be viewed from another, most useful for viewing a Linux desktop from Windows. This is now commercialising but there is still a free version available

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WINE - Windows for Unix, allowing execution of 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 number crunching programs compiled for Windows taken from the PROSPE and other sites. This mode of operation is allowed with a simple console login, but graphics are available with X-Windows.

Number crunching 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

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

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

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

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

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

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