Resources/Links
Equipment
and software available
at Physical Chemistry
Last revision: 20 February 2007
Infrared spectrophotometer
Perkin Elmer 1600 IR spectrophotometer with a low resolution (2 cm-1) and a range down to 400 cm-1. Suitable for solid (KBr pellets and Nujol), liquid and gaseous samples. Location: De Beers building.
FT-Infrared spectrophotometer
Nicolet Nexus FT-IR spectrophotometer. Maximum resolution of this instrument is 0,5 cm-1, and with suitable CsI windows, the usable range goes down to 50 cm-1. Location: De Beers building.
UV-visible light spectrophotometer
Computer-controlled GBC UV/Vis 920 spectrophotometer. Location: De Beers building.
Bomb calorimeter
Computer-controlled dds-CP500 bomb calorimeter for the measurement of heats of combustion. Location: De Beers building.
Fluorescence spectrophotometer
Hitachi F3000 fluorescence spectrophotometer with 8-sample holder. Location: De Beers building.
HyperChem modelling programme
The HyperChem computer programme allows the modelling of molecules with classical (e.g. force fields), semi-empirical (AM1, PM3) and quantum mechanical techniques (HF, DFT). This programme features a graphical interface and runs on PC's with the MS Windows operating system.
Cerius2 molecular modelling system
The Cerius2 molecular modelling systems is an industry-strength set of programmes that allow the static and dynamic modelling of molecular systems. Licenses are available for force field methods, energy minimiser, dynamics, crystal builder, MOPAC and conformational search.
Gaussian-98
Gaussian-98 is a very versatile computer programme for the study of single molecules and molecular aggregates within a quantum-mechanical context. The programme incorporates the Hartree-Fock, MPn,. DFT, CI, CASSCF, GVB, QCSID, G1, G2, CIS, ZINDO and TD levels of theory, with a large variety of built-in basis sets. The GaussView programme allows visualisation of the electron densities, orbitals and vibrational modes.
Cambridge Structural Database
Also known as the Cambridge Crystallographic Databse, and which currently (Nov 2002) contains data on more than 250 000 experimental crystal structures of organic and organometallic ocmpounds. Updated twice a year.
Inorganic Crystal Structure Database
A database containing data of about 62 000 experimental crystal structures of inorganic compounds. Distributed by the FIZ, Karlsruhe (Germany).
MOGADOC
A database of literature references and other essential data of studies on the structure of molecules in the gas phase, mainly by electron diffraction, microwave or far-IR spectroscopy. Distributed by the University of Ulm (Germany).
Protein data bank
A data bank distributed by the State University of New Jersey, the San Diego Supercomputer Center and the National Institute of Standards and Technology (NIST). Contains experimental data, mainly crystal structures and NMR constraints on about 18 000 proteins and other macromolecules.
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