Ab initio calculation of the equilibrium geometry and the 13C, 17O, 23Na and 7Li NMR shielding tensors of the systems Na+/CO and Li+/CO期刊界 All Journals 搜尽天下杂志传播学术成果专业期刊搜索期刊信息化学术搜索

Ab initio calculation of the equilibrium geometry and the ¹³C, ¹⁷O, ²³Na and ⁷Li NMR shielding tensors of the systems Na⁺/CO and Li⁺/CO

Authors:	Th. Weller W. Meiler H. Pfeifer H. Lischka R. Höller

Affiliation:	Sektion Physik, Karl-Marx-Universität Leipzig, DDR-7010 Leipzig, GDR;Institut für Theoretische Chemie und Strahlenchemie, Universität Wien, A-1090 Vienna, Austria

Abstract:	Using ab initio SCF calculations two minima have been found in Na⁺/CO and Li⁺/CO. The minimum corresponding to CO…Na⁺ is slightly deeper than in Na⁺…CO. The minimum corresponding to CO…Li⁺ is deeper than in Li⁺…CO. The ¹³C, ¹⁷O, ²³Na and ⁷Li NMR shielding tensors were computed with the coupled Hartree—Fock method with large gaussian basis sets.

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