ISSN:
0020-7608
Keywords:
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
Previous work has shown that the heats of formation of unstrained conjugated molecules can be reproduced with surpring accuracy by a semiempirical SCF MO treatment (DEWAR-PI) based on the Pariser-Parr-Pople (PPP) π SCF MO approximation. The original version failed to allow for ring strain. This deficiency has now been remedied in a new version (DEWAR-PI2).
Additional Material:
1 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560370425
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