Ring currents in aromatic hydrocarbons

✍ Scribed by Erich Steiner; Patrick W. Fowler

• Publisher: John Wiley and Sons
• Year: 1996
• Tongue: English
• Weight: 633 KB
• Volume: 60
• Category: Article
• ISSN: 0020-7608
• DOI: 10.1002/(sici)1097-461x(1996)60:1<609::aid-qua58>3.0.co;2-1

✦ Synopsis

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.