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
β¦ LIBER β¦
Ring Currents and Their Effects in Aromatic Molecules
β Scribed by Hall, G. G.; Hardisson, A.
- Book ID
- 120143961
- Publisher
- The Royal Society
- Year
- 1962
- Tongue
- English
- Weight
- 598 KB
- Volume
- 268
- Category
- Article
- ISSN
- 0962-8444
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## Abstract Currentβdensity maps are calculated at an ab initio level for the three symmetrical polycyclic aromatic hydrocarbons, circumcoronene [1 (__D__~6__h__~)], hexabenzo[__bc__,__ef__,__hi__,__kl__,__no__,__qr__]coronene [2βa (__D__~6__h__~) and 2βb (__D__~3__d__~)], and hexabenzo[__a__,__d__