%0 Journal Article %1 QUA:QUA24362 %A Koch, Wolfhard H. G. %D 2013 %I Wiley Subscription Services, Inc., A Wiley Company %J International Journal of Quantum Chemistry %K approximation chemistry fock hartree integral mechanics physics quantum theory unread %N 10 %P 1568--1572 %R 10.1002/qua.24362 %T On the “Wolfsberg–Helmholz Conjecture” of “Extended-Hückel Theory” %U http://dx.doi.org/10.1002/qua.24362 %V 113 %X After having reviewed some pioneer integral approximations closely related to Rüdenberg's expansions of one- and two-electron orbital products, we apply the previously described “Implicit Multi-Center Integration” techniques on Roothaan's “restricted” Fock-matrix components over standard atomic orbital bases. The resulting compact forms are very similar to the well-known “Wolfsberg–Helmholz Conjecture” of “Extended-Hückel Theory,” which relates the various off-diagonal matrix elements of “restricted” Fock-type to their corresponding diagonal counterparts. In this way, a “nonempirical Extended-Hückel Theory” can be created. © 2012 Wiley Periodicals, Inc.

@article{QUA:QUA24362, abstract = {After having reviewed some pioneer integral approximations closely related to Rüdenberg's expansions of one- and two-electron orbital products, we apply the previously described “Implicit Multi-Center Integration” techniques on Roothaan's “restricted” Fock-matrix components over standard atomic orbital bases. The resulting compact forms are very similar to the well-known “Wolfsberg–Helmholz Conjecture” of “Extended-Hückel Theory,” which relates the various off-diagonal matrix elements of “restricted” Fock-type to their corresponding diagonal counterparts. In this way, a “nonempirical Extended-Hückel Theory” can be created. © 2012 Wiley Periodicals, Inc.}, added-at = {2013-04-10T03:05:04.000+0200}, author = {Koch, Wolfhard H. G.}, biburl = {https://www.bibsonomy.org/bibtex/27d5c20bcd0a8186cbe23805a8fe7c7ba/drmatusek}, doi = {10.1002/qua.24362}, interhash = {d8c3377e77ab5b98fa386aaf1e7a77f9}, intrahash = {7d5c20bcd0a8186cbe23805a8fe7c7ba}, issn = {1097-461X}, journal = {International Journal of Quantum Chemistry}, keywords = {approximation chemistry fock hartree integral mechanics physics quantum theory unread}, month = may, number = 10, pages = {1568--1572}, publisher = {Wiley Subscription Services, Inc., A Wiley Company}, timestamp = {2013-04-10T03:05:04.000+0200}, title = {On the “Wolfsberg–Helmholz Conjecture” of “Extended-Hückel Theory”}, url = {http://dx.doi.org/10.1002/qua.24362}, volume = 113, year = 2013 }