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:
Semiempirical finite-field methods based on the MNDO, AM1, and PM3 Hamiltonians are employed to study the hyperpolarizability of polyenes {H(C2H2)nH, n = 2, 20}. These results are compared with ab initio results. Also of interest is the large n behavior and methods to extract a value per subunit are explored.
Zusätzliches Material:
5 Ill.
Materialart:
Digitale Medien
URL:
http://dx.doi.org/10.1002/qua.560382477
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