The following are resources in Physical
Chemistry:
1. General Information
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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.
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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.
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NIST also
provides access to a wide variety of tables of Physical Reference
Data including spectroscopic, nuclear, and atomic data.
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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.
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The National
Physical Laboratory, the NIST of the
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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.
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The Virtual Kinetic Laboratory maintained at
the
2. Fundamental Constants
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Properties of
elementary particles are available in the HEPDATA or the LBL database.
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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.
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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
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The
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Steven Finch, a
mathematician living in the
3. Nuclear Chemistry
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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
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Brookhaven
National Laboratory hosts its Table of
Isotopes, an alternate source of useful data. An alternate link is available.
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Nuclear Pathways is a linked
bibliography to sources dealing with all aspects of nuclear energy and nuclear
weapons.
4. Quantum Mechanics
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Visualization of
principles of Quantum Mechanics! Manual Joffre of the Ecole Polytechnique
in
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Michael Colvin at Lawrence
Livermore National Laboratory provides likes to his tutorials on computational
chemistry and molecular quantum mechanics.
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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.
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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.
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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.
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The Minnesota Database Collection maintained
at the
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Pseudopotentials
for every element in the periodical table is provided by the
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Jurgen
Brickmann's group provides representations of hydrogen atom orbitals. A
VRML browser is required.
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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.
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The Naval Research Laboratory maintains
a database of electronic calculations on solids.
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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.
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The Center for
Scientific Computing in
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Lectures on
quantum mechanics are provided by the Web site of the Center for Computational Quantum
Chemistry of the
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QCLDB is a literature database on
ab initio MO calculations published in the chemical literature since 1978. The
database contains over 35,000 citations.
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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.
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The group of
Charlotte Froese Fischer at
5. Spectroscopy
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Lasers and their
applications are covered in a series of on-line tutorials maintained by the Lawrence Livermore National
Laboratory.
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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.
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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.
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The JPL Molecular Spectroscopy database has an
extensive library of microwave spectra.
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Charles Evans and Associates
provides a tutorial on
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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.
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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.
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Optical
spectroscopists make heavy use of optics. The Photonics Dictionary is a
comprehensive dictionary to terms encountered in optics.
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NIST provides a
critically assembled list with references of ionization energies of the
elements.
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The National
Optical Astronomy Observatories in
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Scott Prahl of
the
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If you wish to
have access to the latest articles in spectroscopy journals published by Wiley,
sing up for spectroscopyNOW.
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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.
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6. Statistical Mechanics
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Cooper Union maintains
an excellent page dedicated to
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Glenn Elert, a
physics teacher at Milwood High School of Brooklyn College in
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A knowledge of
probability and statistics is a prerequisite for the mastery of statistical
mechanics.
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Professor
Sharon-Hammes at
7. Thermodynamics
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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.
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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.
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The Korean Thermophysical Properties
Data Bank (KDB) provides thermodynamic data and physical proerties for
selected single components and vapor-liquid phase data.
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The
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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.
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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.
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Mark S. Ghiorso
of the Department of Geological Sciences at the
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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.
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Extensive data on
the physical and thermodynamic properties of solvent are available at the SOLV-DB Web site which is
maintained by the
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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.
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The GRI-Mech
site at
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The GFZ
(GeoForschungsZentrum in
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The Biomaterials
Properties Database at the
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The Binding Database maintained at the
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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.
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Frank Lambert,
Professor Emeritus at
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Greg Finn of
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Roland Gunesch has
developed a Web site on entropy and has organized links to a wide range of
material.
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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.
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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.
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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.
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The LIPIDAT database at the
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The DIPPR 801 database is an alternate source of
critically assembled data.
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The SPARC Online Calculator uses an
algorithm developed at the
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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.
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The
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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.
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NCMS, the
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The Web site GeoForschungs Zentrum
Potdam" provides a discussion of thermodynamic data on minerals and
also a set of critically evaluated data for key minerals.
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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.
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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.
8. Chemical Kinetics
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NIST now provides
the NIST Chemical Kinetics
Database on the Web. Start here for rate constants of gas-phase radical
reactions.
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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.
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The
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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.
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The GRI-Mech
site at
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The Center for
Environmental Kinetics Analysis at
9. Molecular Modeling
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The CAUT Computational Chemistry
Project has assembled a list of WWW resources in computational chemistry
and molecular modeling.
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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.
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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.
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The MacKerell
group at the University of Maryland School of Pharmacy is actively involved in
developing parameters for the force
field of CHARMM and makes these parameters available on their Web site.
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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.
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Henry Rzepa at
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For information
on force field parameters, consult the Royal Institution's Database of Published Interatomic
Parameters.
10. Experimental Physical Chemistry
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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.
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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
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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.
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Brown University and Los
Alamos National Laboratory maintain a library of preprints of research in
physical chemistry.
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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
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The
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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.
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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.
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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.
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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.
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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.
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Roger Nix of
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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.
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Link to the Fermi Surface Database for a
graphical presentation of Fermi surfaces of over 40 metals.
last updated, 6 October 2009