E-mail a Wiley Online Library Link

Wolfhard H. G. Koch On the “Wolfsberg–Helmholz Conjecture” of “Extended-Hückel Theory” International Journal of Quantum Chemistry 113

Version of Record online: 22 NOV 2012 | DOI: 10.1002/qua.24362

Thumbnail image of graphical abstract

Numerical evaluation of complicated integrals, based on the introduction of empirically determined parameters, is of common use in quantum chemistry. The implicit multi-center integration technique is applied on Roothaan's ``restricted'' Fock-matrix components over standard atomic orbital bases. The resulting compact forms are very similar to the Wolfsberg–Helmholz conjecture of extended Hückel theory (EHT), which related the various off-diagonal matrix elements of restricted Fock-type to their corresponding diagonal counterparts. Thus, a non-empirical EHT can be created.

Complete the form below and we will send an e-mail message containing a link to the selected article on your behalf

Required = Required Field