Semiempirical vs. Ab Initio Calculations of Molecular Properties. Part 3. Electric Field Gradients at 14N Nuclei in some Small Molecules

Maksić, Z. B. and Primorac, M. and Supek, Selma (1988) Semiempirical vs. Ab Initio Calculations of Molecular Properties. Part 3. Electric Field Gradients at 14N Nuclei in some Small Molecules. Croatica Chemica Acta, 61 (1). pp. 65-72. ISSN 0011-1643

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Abstract

Electric field gradients (EFG) at nitrogen nuclei in some small and medium size molecules are calculated by the semiempirical CND0/2D and SCC-MO methods. A salient feature of our procedure is accurate evaluation of matrix elements ot the EFG operator. Hence, comparison of EFG values with the results or more sophisticated ab initio procedures obtained by suitable basis sets indicates flaws and shortcomings of the semiempirical schemes.

Item Type: Article
Date: 1988
Subjects: NATURAL SCIENCES > Physics
Divisions: Faculty of Science > Department of Physics
Publisher: Hrvatsko kemijsko društvo
Related URLs:
Depositing User: Gordana Stubičan Ladešić
Date Deposited: 14 May 2014 12:49
Last Modified: 14 May 2014 15:14
URI: http://digre.pmf.unizg.hr/id/eprint/1282

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