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Potential Energy Curve of N2 Revisited
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SYSNO ASEP 0368000 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Článek ve WOS Title Potential Energy Curve of N2 Revisited Author(s) Špirko, Vladimír (UOCHB-X) ORCID
Xiangzhu, L. (CA)
Paldus, J. (CA)Number of authors 3 Source Title Collection of Czechoslovak Chemical Communications. - : Ústav organické chemie a biochemie AV ČR, v. v. i. - ISSN 0010-0765
Roč. 76, č. 4 (2011), s. 327-341Number of pages 15 s. Language eng - English Country CZ - Czech Republic Keywords reduced multireference coupled-cluster method ; reduced potential curve method ; nitrogen molecule potential energy curves Subject RIV CF - Physical ; Theoretical Chemistry R&D Projects LC512 GA MŠMT - Ministry of Education, Youth and Sports (MEYS) GAP208/11/0436 GA ČR - Czech Science Foundation (CSF) CEZ AV0Z40550506 - UOCHB-X (2005-2011) UT WOS 000289355200008 DOI 10.1135/cccc2010151 Annotation 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. Workplace Institute of Organic Chemistry and Biochemistry Contact asep@uochb.cas.cz ; Kateřina Šperková, Tel.: 232 002 584 ; Jana Procházková, Tel.: 220 183 418 Year of Publishing 2012
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