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:
Coupled Hartree-Fock theory is used to compute and map the current density induced in planar hydrocarbons by an external magnetic field. Results of useful accuracy can be obtained with modest (6-31G**) basis sets by employing a continuous gauge transformation. Maps are presented and discussed for benzene, naphthalene, anthracene, tetracene, pentacene, heptacene, and biphenylene. © 1996 John Wiley & Sons, Inc.
Zusätzliches Material:
11 Ill.
Materialart:
Digitale Medien
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