Digitale Medien
New York, NY
:
Wiley-Blackwell
International Journal of Quantum Chemistry
37 (1990), S. 589-597
ISSN:
0020-7608
Schlagwort(e):
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Quelle:
Wiley InterScience Backfile Collection 1832-2000
Thema:
Chemie und Pharmazie
Notizen:
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).
Zusätzliches Material:
1 Ill.
Materialart:
Digitale Medien
URL:
http://dx.doi.org/10.1002/qua.560370425
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