Exchange Interactions in Crystalline Aromatic Hydrocarbons

摘要

Exchange interactions between Csngbnd;H bonds as situated in aromatic crystalline hydrocarbons are calculated using molecular orbitals constructed using a Slater basis set. The results are compared to those calculated by other authors. It is concluded that the use of the empirical formulaBexplpar;minus;thinsp;CRrpar;with constants defined by Rae and Mason Proc. Roy. Soc. (London)A304,487 (1968) is reasonable for exchange between Csngbnd;H bonds. The interaction of a Csngbnd;H bond withpgr;systems is also concluded to be important.