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QCPE
THIS INFORMATION IS OBSOLETE AND IS PROVIDED ONLY FOR ITS HISTORICAL VALUE
Main / Catalog / Section11
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QCMP065. PPP-MO (Pariser-Parr-Pople) MO
Calculations (PASCAL Version)
by John Griffiths, Department of Chemistry
and Dyeing, The University, Leeds LS2 9JT,
England, and Jon G. Lasch and Alfons G.
Schermaier, PPG Industries, Inc., Chemicals
Technical Center, Barberton, Ohio 44203
(QCMP054)
Translated by Jerry W. Lewis, Department of
Natural Sciences, University of South
Carolina, 171 University Parkway, Aiken,
South Carolina 29801
This program is a PASCAL version of QCMP054.
It is useful for the prediction of color
properties of organic molecules with
conjugated pi systems. Wavelength of the
maximum absorption of the visible band,
absorption band intensity, and polarization
direction of the absorption band, along with
MO energies, electron density and bond order,
represent some of the information obtainable
by this method.
A detailed review of the method and its uses
are found in the program documentation.
TURBO PASCAL (Borland International)
Lines of Code: 1867
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