Potential Energy Curve of N2 Revisited

0368000 - ÚOCHB 2012 RIV CZ eng J - Journal Article
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
R&D Projects: GA MŠMT LC512; GA ČR GAP208/11/0436
Institutional research plan: CEZ:AV0Z40550506
Keywords : reduced multireference coupled-cluster method * reduced potential curve method * nitrogen molecule potential energy curves
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 1.283, year: 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.
Permanent Link: http://hdl.handle.net/11104/0202482