%0 Journal Article %1 varandas:054120 %A Varandas, A. J. C. %D 2013 %I AIP %J The Journal of Chemical Physics %K chemistry energy fit mechanics physics potential quantum surface unread %N 5 %P 054120 %R 10.1063/1.4788912 %T Combined-hyperbolic-inverse-power-representation of potential energy surfaces: A preliminary assessment for H3 and HO2 %U http://link.aip.org/link/?JCP/138/054120/1 %V 138 %X The purpose is to fit an accurate smooth function of the many-body expansion type to a multidimensional large data set using a basis-set type method. By adopting a combined-hyperbolic-inverse-power-representation for the basis, the novel approach is tested in detail for the ground electronic state of tri-hydrogen and hydroperoxyl systems, assuming that their potential energy surfaces are single-sheeted representable. It is also shown that the method can be easily applicable to potential energy curves by considering as prototypes molecular oxygen and the hydroxyl radical.

@article{varandas:054120, abstract = {The purpose is to fit an accurate smooth function of the many-body expansion type to a multidimensional large data set using a basis-set type method. By adopting a combined-hyperbolic-inverse-power-representation for the basis, the novel approach is tested in detail for the ground electronic state of tri-hydrogen and hydroperoxyl systems, assuming that their potential energy surfaces are single-sheeted representable. It is also shown that the method can be easily applicable to potential energy curves by considering as prototypes molecular oxygen and the hydroxyl radical.}, added-at = {2013-02-08T17:54:23.000+0100}, author = {Varandas, A. J. C.}, biburl = {https://www.bibsonomy.org/bibtex/2b957ee1f2bc352c36690bc1d93b4d7a5/drmatusek}, doi = {10.1063/1.4788912}, eid = {054120}, interhash = {86f038d9bd1fdb439b5b40ab93fe0882}, intrahash = {b957ee1f2bc352c36690bc1d93b4d7a5}, journal = {The Journal of Chemical Physics}, keywords = {chemistry energy fit mechanics physics potential quantum surface unread}, month = feb, number = 5, numpages = {14}, pages = 054120, publisher = {AIP}, timestamp = {2013-02-08T18:12:32.000+0100}, title = {Combined-hyperbolic-inverse-power-representation of potential energy surfaces: A preliminary assessment for H3 and HO2}, url = {http://link.aip.org/link/?JCP/138/054120/1}, volume = 138, year = 2013 }