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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 |