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Oxford University Press - Online Resource Centres

Atkins, de Paula & Friedman: Physical Chemistry: Quanta, Matter, and Change 2e

Focus 6

Databases

CRC Handbook of Chemistry and Physics
www.hbcpnetbase.com/
Data may be accessed after purchasing a personal or institutional subscription.

Tutorials

H?ckel Theory
www.chem.qmul.ac.uk/software/download/mo/6.pdf
A short tutorial on H?ckel theory.

Molecular orbitals for polyatomic systems
www.chemistry.mcmaster.ca/esam/Chapter_8/section_6.html
Molecular orbitals for polyatomic systems.

Photoelectron Spectroscopy
www.chem.qmul.ac.uk/surfaces/scc/scat5_3.htm
Explains how Photoelectron Spectroscopy works.

Hartree Fock Method
www.chm.davidson.edu/ronutt/che401/HartreeFock/HartreeFock.htm
Example of Hartree Fock method (or self consistent field).

Software

SHMO - Simple H?ckel MO Theory Calculator
www.chem.ucalgary.ca/SHMO/
Freeware that performs H?ckel molecular orbital calculations with a simple graphical user interface.

WebMO
www.webmo.net
Freeware that provides a graphical user interface for popular electronic structure software (such as GAUSSIAN, GAMESS, and MOPAC). The computational engine must run on a UNIX or Linux server, but the WebMO interface allows for users to generate input and obtain output from any networked computer.