The following are resources in Physical
Chemistry:
1. General Information
o NIST maintains a large number of high quality,
critical databases. Many are on the WWW for free and some of these are so
useful that they have a citation on this page. Rather than provide links to
everything that NIST covers, I refer you to the NIST's comprensive
index of NIST
Scientific Databases. The NIST Physics
Laboratory Holdings by Element uses a clickable periodic table to provide
access to datasets.
o WebBook,
which is maintained by the NIST, was originally a source of thermodynamic data
(see below for more details) but data on a wide range of properties are now
available. Webbook is the best source of data for the
physical chemist.
o NIST also provides access to a wide variety of tables
of Physical
Reference Data including spectroscopic, nuclear, and atomic data.
o Wolfram Research, the developer of Mathematica,
has developed Wolfram Alpha, a
remarkable product billed as a “computational knowledge
engine”. The engine can
perform calculations and yield data from its database that covers all areas of
science. For example, if one enters
“ionization potential of oxygen”, one obtains all 8 ionization energies
of atomic oxygen.
o The National Physical Laboratory, the NIST of the
o AIST, the Japanese Agency of Industrial Science and
Technology, has opened several subjects of its Research Information Data Base
(RIO-DB) to the public. They plan to increase coverage in the future. The
databases emphasize materials science and include topics such as the properties
of ceramics, superconductivity, materials used in corrosive environments, phase
diagrams,molecular spectroscopy constants, and
properties of superfluids.
o The Virtual
Kinetic Laboratory maintained at the
o The IEEE, the professional organization of electrical
engineers, provides in its Engineering
Web site which connects to IEEE Spectrum and llinks
to current articles on all aspects of electrical engineering including
materials and energy production. It
also has links to its extensive electronic library. Check out its biography of one of its
founders, Charles Proteus Steinmetz.
2. Fundamental Constants
o Properties of elementary particles are available in
the HEPDATA or the LBL database.
o Recently updated (1999) values of fundamental
constants such as Avogadro's number and a discussion of the CODATA values are
found in the NIST database.
o The TCAEP Web
site sponsored by the UK Institute of Physics has comprehensive, annotated
pages devoted to constants, equations of physics, conversion factors,
mathematical symbols, and SI units. Metric
Conversions is another site for conversions between systems of units. Cristophe Berthold at the University of Geneva maintains
the Versatile Unit
Converter, another comparable utility.
o The
o Steven Finch, a mathematician living in the
3. Nuclear Chemistry
o An on-line version of the Table of Isotopes and a host of other
databases are provided by the Isotopes Project at the Lawrence Berkeley
Laboratory
o Brookhaven National Laboratory hosts its Table of Isotopes, an alternate source of
useful data.
o
o Nuclear
Pathways is a linked bibliography to sources dealing with all aspects of
nuclear energy and nuclear weapons.
4. Quantum Mechanics
o Visualization of
principles of Quantum Mechanics! Manual Joffre of the Ecole
Polytechnique in
o Michael
Colvin at Lawrence Livermore National Laboratory provides likes to his
tutorials on computational chemistry and molecular quantum mechanics.
o NIST maintains the useful Computational Chemistry Comparison and
Benchmark Database which is a collection of experimental and theoretical
properties of 580 neutral gas-phase species. The properties include the
energies, structures, and vibrational frequencies of the species. This is an
excellent source of quantum mechanical calculations at various levels of
theory, e.g. various basis sets.
o The Computational
Chemistry Group at NIST also maintains a Sicklist
database that documents molecules that have posed computational difficulties.
The database addresses known pathologies and possible solutions.
o The Pacific Northwest National Laboratory provides a
library of Gaussian
basis-set functions for ab initio calculations.
The laboratory also maintains an extensive database of results of ab
initio calculations. The database uses Java.
o The Minnesota
Database Collection maintained at the
o Pseudopotentials for every element in the periodical
table is provided by the
o Jurgen Brickmann's group provides representations of hydrogen atom
orbitals. A VRML browser is required.
o The Department of Physical and Analytical Chemistry at
the Universidad de Oviedo provides the Spherical Harmonics
Home Page which has graphical representations of the angular part of the
wave function for all cases s (l=0) through f (l=3). The page is linked to a discussion
of Legendre polynomials.
o The Naval
Research Laboratory maintains a database of electronic calculations on
solids.
o The Science Museum of
London has prepared an instructive on-line display on the history of the
discovery of the electron which includes biographical material on J. J.
Thomson.
o The Center for Scientific Computing in
o Lectures on quantum mechanics are provided by the Web
site of the Center for Computational
Quantum Chemistry of the
o QCLDB
is a literature database on ab initio MO calculations
published in the chemical literature since 1978. The database contains over
35,000 citations.
o The Calvin
College Department of Chemistry has produced a useful computational
chemistry Web page that allows the user to perform on-line SCF calculations of
two-electron molecules.
o The group of Charlotte Froese
Fischer at
5. Spectroscopy
o Lasers and their applications are covered in a series
of on-line tutorials maintained by the Lawrence Livermore National
Laboratory.
o The Pacific Northwest National Laboratory provides
gas-phase infrared spectra in its Northwest-Infrared
Library. There is a fee for the full data set for each compound. However,
one may download for free a picture of the spectrum in pdf
format.
o Wavelengths and transition probabilities of atomic
transitions and microwave data of molecules found in the interstellar medium
are tabulated in the NIST
database. NIST also provides a compendium of PES data on elements, the NIST X-ray Photoelectron Spectroscopy
Database.
o The JPL Molecular
Spectroscopy database has an extensive library of microwave spectra.
o Charles
Evans and Associates provides a tutorial on
o The NMR
Information Server maintained at SpinCore
Technologies, Inc. is an excellent clearing house for information on NMR
spectroscopy. The site includes a virtual NMR spectrometer.
o The LBL lab has converted the X-ray Data Booklet, a compendium of informaiton on X-rays and their interaction with matter,
into a Web format. A large collection of links of cources
to data on atomic physics has been assembled by the Weizmann Institute.
o Optical spectroscopists make
heavy use of optics. The Photonics
Dictionary is a comprehensive dictionary to terms encountered in optics.
o NIST provides a critically assembled list with
references of ionization energies
of the elements.
o The National Optical Astronomy Observatories in
o Scott Prahl of the
o If you wish to have access to the latest articles in
spectroscopy journals published by Wiley, sing up for spectroscopyNOW.
o The Encyclopedia of Laser
Physics and Technology written by Ruedinger Paschotta of RP Photonics Consulting in Zuerich
is an on-line tutorial with short explanations of 400 concepts in laser
physics.
o
6. Statistical Mechanics
o Cooper Union maintains
an excellent page dedicated to
o Glenn Elert, a physics
teacher at Milwood High School of Brooklyn College in
o A knowledge of probability and statistics is a
prerequisite for the mastery of statistical mechanics.
o Professor Sharon-Hammes at
7. Thermodynamics
o The WebBook Web site of the NIST provides thermodynamic
data (Cp, entropy, and enthalpy of
formation) for over 5000 compunds. References are
included. The site also has ionization potentials and appearance potentials for
12,000 compounds. The NIST updates WebBook and
provides more data with each release. This site is an invaluable source of
thermodynamic and spectral data.
o NIST now provides on-line access to the JANAF Thermochemical Database, an
extensive critically assembled compilation of data.
o The CODATA
(Committee on Data for Science and Technology) report of key values for
thermodynamics is available on line. This table is a tabulation with confidence
intervals of the key data upon which all the other values rest. The CODATA
dataset is particularly useful as each datum has been critically evaluated for accuracy
and consistency.
o The Korean
Thermophysical Properties Data Bank (KDB)
provides thermodynamic data and physical proerties
for selected single components and vapor-liquid phase data.
o The
o Burcat's
Thermodynamic Data with an Israeli
mirror site is an electronic copy of the Third Millennium Ideal Gas and
Condensed Phase Thermochemical Database for Combustion. The database includes
updates from the Active Thermochemical Tables. The Web site includes documents
that explain the content and the format of the data. The NASA 9-coefficient
polynomial format is used for the data.
o The FACT
project of the Centre de Recherche en Calcul Thermochimique of the Ecole Polytechnique de Montreal
provides on-line access to thermodynamic data of species. The inclusion of data
on electrolyties and ionic species makes this site
particularly useful. The Reaction page is the most useful as it yields data for
a reaction or a single compound if the name of one chemical species is entered.
o Mark S. Ghiorso of the
Department of Geological Sciences at the
o Quest
Consultants provides thermodynamic data useful in handling phase
transitions. The data are given as a function of temperature and pressure for
single components and mixtures.
o Extensive data on the physical and thermodynamic
properties of solvent are available at the SOLV-DB Web site which is
maintained by the
o You can download a demonstration version of EQS4WIN from Mathtrek
Systems. EQS4WIN is a PC-Windows package which calculates equilibrium
concentrations for a wide range of chemical species. You are limited to 5
compounds and 2 elements in the demonstration version. Both the demonstration
and the full versions contain the JANAF thermochemical database. With EQS4WIN,
you can obtain the standard Gibbs free energy of formation as a function of
temperature for any compound in the JANAF database.
o The GRI-Mech site at
o Matthias Gottschalk of GFZ (GeoForschungsZentrum in
o The Biomaterials
Properties Database at the
o The Binding
Database maintained at the
o If you're willing to dig a bit, Professor Mansoori at the University of Illinois-Chicago has an
extensive collection of links to sources of thermodynamic
data and programs and educational
sites.
o Frank Lambert, Professor Emeritus at
o Greg Finn of
o Roland
Gunesch has developed a Web site on entropy and
has organized links to a wide range of material.
o Thermodynamic data on proteins are available at two
Web sites: the NIST
Standard Reference Database 74, Thermodynamics of Enzyme-Catalyzed
Reactions and ProTherm, a Thermodynamic Database for Proteins and
Mutants.
o JESS,
the Joint Expert Speciation System, is maintained at Murdoch University of
Western Australia and provides thermodynamic and kinetic data on species
present in aquatic systems. Click on the Species box to discover what
species are covered in the database. The Reactions section of the Web
site provides actual data for reactions. the Electrolytes section
provides information on the properties of electrolystes.
o The Simetric web site provides steam tables in SI units.
Dig around and you will also find excellent sets of of
conversion factors and tables of densities of common substances.
o The LIPIDAT database at the
o The DIPPR 801
database is an alternate source of critically assembled data.
o The SPARC
Online Calculator uses an algorithm developed at the
o The Engineering
Toolbox provides a wealth of information used by the chemical engineer. The
information includes thermodynamic data such as steam tables, the physical
properties of materials, and values of thermodynamic state functions.
o The
o The U.S. Environmental Protection Agency maintains SPARC.
SPARC estimates physical properties useful in environmental analysis, e.g.
solubility, of a select list of hydrocarbons and oxygenated additives.
o NCMS, the
o The Australian government supports the Virtual Centre
for Geofluids and Thermodynamic Data which provides
the FreeGS Calculator. the calculator generates thermodynamic
data for species in the center's database.
o The Japanese National Institute for Materials Science
(NIMS) as part of its Mits(Materials Information and
Technology solutions)program maintains the NIMS Materials DB, an
extensive database with information on the properties and thermodynamics of
materials.
o The Chemistry page
of the Wolfram/Alpha Computational Knowledge Engine provides access to
properties of elements and compounds and performs a range of chemical
calculations.
8. Chemical Kinetics
o NIST now provides the NIST Chemical Kinetics Database
on the Web. Start here for rate constants of gas-phase radical reactions.
o NIST also hosts the Solution Kinetics Database,
a WWW version of NIST Standard Reference Database 40. The database is dedicated
to kinetics of solution-phase reactions involving radicals.
o The
o Try out Cal Tech's Thermo Chemical Calculator which
performs kinetic and thermodynamic calculations for the gas-phase system which
you select. The utility emphasizes combustion reactions.
o The GRI-Mech site at
o The Center for Environmental Kinetics Analysis at
9. Molecular Modeling
o The CAUT
Computational Chemistry Project has assembled a list of WWW resources in
computational chemistry and molecular modeling.
o On-line tutorials in molecular modeling are available
at Cambridge University or at the NIH. The latter resource requires
Netscape Version 2.01 or later.
o AMBER is a molecular-mechanics program is used to
predict the structures of proteins and was developed at the University of
California-San Francisco. Their Web site has a discussion of their force field included with
their sales pitch.
o The MacKerell group at the
o Looking for that manual so that you can use MM2 or
some other modeling program. Before you give up, check the ANTAS home page which also has a useful
collection of links to all areas of molecular modeling.
o Henry Rzepa at
o For information on force field parameters, consult the
Royal Institution's Database of
Published Interatomic Parameters.
10. Experimental Physical Chemistry
o The Omega
site provides in its technical reference section reference data and discussions
of the measurement instruments in its product line, e.g. transducers, thermocuples, etc.
o After 1 January 1999, the Physics Department of
Dalhousie University will make available the Virtual
Laser Laboratory, an interactive introduction to the use of lasers in the
lab.
11. Access to the Chemical Literature
o Paul Ginsparg has maintained arXiv , a library of
preprints of articles in all areas of physics including chemical physics and
quantum mechanics. The articles are in postscript (.ps)
format.
o Brown
University and Los Alamos National Laboratory maintain a library of
preprints of research in physical chemistry.
o NASA
operates a Technical Report Server. Happy hunting for the needle in the
haystack. The Server searches a very large database of articles.
12. Crystallography and
o The
o James Holton at the University of California-Berkeley
has assembled a set of digital
movies devoted to issues in X-ray crystallography such as resolution. He
has also developed Elves,
a Web page on processing of X-ray data.
o Bernhard
Rupp has created Crystallography 101, a very complete WWW site
dedicated to X-ray crystallography. It includes extensive information on the
acquisition and interpretation of data as well as topics such as space groups.
o Michael Swaya, a
crystallographer at UCLA, maintains the Crystallographer's
Companion, a collection of tutorials on the art of crystallography. How to
handle twinning is the theme of one of the tutorials.
o The Scintag WWW site has a useful tutorial on the use of
powder X-ray diffraction. Click on the Learn button to access the page.
o Superconductivity,
a page maintained by Joe Eck as a hobby, is a useful collection of information
and links relating to all aspects of the phenomenon of superconductivity.
o Roger Nix of
o The mathematics of packing informs the science of
crystallography. Ron Graham at UC-SB has developed Packomania which
is devoted to the mathematical results in the field.
o Link to the Fermi Surface Database for a
graphical presentation of Fermi surfaces of over 40 metals.
last updated, 4 Januaury 2012