The ground state of (He-H-He)(+) from correlated ab initio calculations
| dc.contributor.author | Komasa, Jacek | |
| dc.contributor.author | Rychlewski, Jacek | |
| dc.date.accessioned | 2011-12-06T12:49:12Z | |
| dc.date.available | 2011-12-06T12:49:12Z | |
| dc.date.issued | 1998-07 | |
| dc.description.abstract | He2H+ ion in its ground state is studied by means of ab initio methods taking into account the electron correlation. Geometry optimization at the CCSD(T)/cc-pV5Z level of theory has been performed and the potential energy hypersurface scan is presented. The optimum conformation is linear and symmetric with the proton at the He-He midpoint and the He-H distance equal to 1.75 bohr. Stabilization energy with respect to the He2H+ --> HeH+ + He dissociation channel has been computed. Additionally, a single point variational calculations with the use of the Exponentially Correlated Gaussian wave functions have been performed. They supply an upper bound to both the total electronic energy (-5.903505 hartree) and the stabilization energy (-13.224 kcal/mol). A comparison of the results from both the perturbational coupled cluster and variational methods is presented. | pl_PL |
| dc.identifier.citation | POLISH JOURNAL OF CHEMISTRY Volume: 72 Issue: 7 Supplement: S Pages: 1353-1360 | pl_PL |
| dc.identifier.issn | 0137-5083 | |
| dc.identifier.uri | http://hdl.handle.net/10593/1548 | |
| dc.language.iso | en | pl_PL |
| dc.publisher | POLISH CHEMICAL SOCIETY | pl_PL |
| dc.subject | Helium dimer | pl_PL |
| dc.subject | Exponentially correlated Gaussian functions | pl_PL |
| dc.title | The ground state of (He-H-He)(+) from correlated ab initio calculations | pl_PL |