%0 Journal Article %1 QUA:QUA23043 %A Gilka, Natalie %A Solovej, Jan Philip %A Taylor, Peter R. %D 2011 %I Wiley Subscription Services, Inc., A Wiley Company %J International Journal of Quantum Chemistry %K chemistry curve diatomic fock hartree potential quantum theory %N 13 %P 3324--3328 %R 10.1002/qua.23043 %T Behavior of the hartree-fock energy at short internuclear distances %U http://dx.doi.org/10.1002/qua.23043 %V 111 %X There are well-established mathematical relationships for the energy of a diatomic molecule (the exact energy, but also both the Hartree-Fock and Thomas-Fermi energies) in the limit of large nuclear charge of the atoms and small internuclear distances. We present calculated energies for a number of homonuclear diatomic molecules at short internuclear distances for numerical comparison with these established relationships. Intriguingly, they hold in practice for relatively small nuclear charges and for relatively long internuclear distances.

@article{QUA:QUA23043, abstract = {There are well-established mathematical relationships for the energy of a diatomic molecule (the exact energy, but also both the Hartree-Fock and Thomas-Fermi energies) in the limit of large nuclear charge of the atoms and small internuclear distances. We present calculated energies for a number of homonuclear diatomic molecules at short internuclear distances for numerical comparison with these established relationships. Intriguingly, they hold in practice for relatively small nuclear charges and for relatively long internuclear distances.}, added-at = {2011-07-27T22:22:20.000+0200}, author = {Gilka, Natalie and Solovej, Jan Philip and Taylor, Peter R.}, biburl = {https://www.bibsonomy.org/bibtex/2f0ef247efb7768a432aabd13902146e1/drmatusek}, description = {Behavior of the hartree-fock energy at short internuclear distances - Gilka - 2011 - International Journal of Quantum Chemistry - Wiley Online Library}, doi = {10.1002/qua.23043}, interhash = {1f042f80e66d5f40b52906fc06e2f7a4}, intrahash = {f0ef247efb7768a432aabd13902146e1}, issn = {1097-461X}, journal = {International Journal of Quantum Chemistry}, keywords = {chemistry curve diatomic fock hartree potential quantum theory}, month = {November}, number = 13, pages = {3324--3328}, publisher = {Wiley Subscription Services, Inc., A Wiley Company}, timestamp = {2012-09-15T04:11:31.000+0200}, title = {Behavior of the hartree-fock energy at short internuclear distances}, url = {http://dx.doi.org/10.1002/qua.23043}, volume = 111, year = 2011 }