Počet záznamů: 1
Potential Energy Curve of N2 Revisited
0368000 - UOCHB-X 2012 RIV CZ eng J - Článek v odborném periodiku
Špirko, Vladimír - Xiangzhu, L. - Paldus, J.
Potential Energy Curve of N2 Revisited.
Collection of Czechoslovak Chemical Communications. Roč. 76, č. 4 (2011), s. 327-341 ISSN 0010-0765
Grant CEP: GA MŠk LC512; GA ČR GAP208/11/0436
Výzkumný záměr: CEZ:AV0Z40550506
Klíčová slova: reduced multireference coupled-cluster method * reduced potential curve method * nitrogen molecule potential energy curves
Kód oboru RIV: CF - Fyzikální chemie a teoretická chemie
Impakt faktor: 1.283, rok: 2011
Recently generated ground state potential energy curves (PECs) for the nitrogen molecule, as obtained with the reduced multireference (RMR) coupled-cluster (CC) method with singles and doubles (RMR-CCSD), and its version corrected for the secondary triples RMR-CCSD(T), using cc-pVXZ basis sets with X = D, T, and Q, as well as the extrapolated complete basis set (cbs) limit (X. Li and J. Paldus: J. Chem. Phys. 2008, 129, 054104), are compared with both the highly accurate theoretical configuration interaction PEC of Gdanitz (Chem. Phys. Lett. 1998, 283, 253) and analytic PECs obtained by fitting an extensive set of experimental data (R. J. Le Roy et al.: J. Chem. Phys. 2006, 125, 164310). These results are analyzed using a morphing procedure based on the reduced potential curve (RPC) method of Jenč. It is found that an RPC fit of both theoretical potentials can be achieved with only a few parameters.
Trvalý link: http://hdl.handle.net/11104/0202482