Exponentially correlated Gaussian functions in variational calculations. The EF singlet-Sigma-g-+ state of hydrogen molecule
| dc.contributor.author | Komasa, Jacek | |
| dc.contributor.author | Cencek, Wojciech | |
| dc.date.accessioned | 2010-05-20T11:03:25Z | |
| dc.date.available | 2010-05-20T11:03:25Z | |
| dc.date.issued | 2004 | |
| dc.description.abstract | The Born-Oppenheimer (BO) potential energy curve, the adiabatic and the relativistic corrections for the EF state of the hydrogen molecule are calculated for the internuclear distances ranging from 0.01 to 20 bohr. 600-term variational expansions of exponentially correlated Gaussian (ECG) functions are used. The BO energies and the adiabatic corrections are more accurate than previously reported and the relativistic calculations confirm existing literature values. | pl_PL |
| dc.identifier.citation | Computational Methods in Science and Technology vol. 9, 2003, pp. 79-92 | pl_PL |
| dc.identifier.issn | 1505-0602 | |
| dc.identifier.uri | http://hdl.handle.net/10593/371 | |
| dc.language.iso | en | pl_PL |
| dc.publisher | scientific Publishers OWN | pl_PL |
| dc.subject | hydrogen molecule | pl_PL |
| dc.subject | explicitly correlated Gaussians | pl_PL |
| dc.subject | EF state | pl_PL |
| dc.subject | adiabatic correction | pl_PL |
| dc.subject | direct perturbation theory | pl_PL |
| dc.subject | relativistic corrections | pl_PL |
| dc.title | Exponentially correlated Gaussian functions in variational calculations. The EF singlet-Sigma-g-+ state of hydrogen molecule | pl_PL |
| dc.type | Artykuł | pl_PL |