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

Maksić, Zvonimir B.; Primorac, Miljenko; Supek, Selma

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

Scientific paper - Original scientific paper

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

Croatica Chemica Acta, 61 (1988), 1; 65-72. urn:nbn:hr:217:154870

Maksić, Zvonimir B.; Primorac, Miljenko; Supek, Selma

Cite this document

APA 6th Edition

Maksić, Z. B., Primorac, M. & Supek, S. (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), 65-72. Retrieved from https://urn.nsk.hr/urn:nbn:hr:217:154870

MLA 8th Edition

Maksić, Zvonimir B., et al. "Semiempirical vs. Ab Initio Calculations of Molecular Properties. Part 3. Electric Field Gradients at 14N Nuclei in some Small Molecules." Croatica Chemica Acta, vol. 61, no. 1, 1988, pp. 65-72. https://urn.nsk.hr/urn:nbn:hr:217:154870

Chicago 17th Edition

Maksić, Zvonimir B., Miljenko Primorac and Selma Supek. "Semiempirical vs. Ab Initio Calculations of Molecular Properties. Part 3. Electric Field Gradients at 14N Nuclei in some Small Molecules." Croatica Chemica Acta 61, no. 1 (1988): 65-72. https://urn.nsk.hr/urn:nbn:hr:217:154870

Harvard

Maksić, Z. B., Primorac, M. and Supek, S. (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. Available at: https://urn.nsk.hr/urn:nbn:hr:217:154870 (Accessed 30 December 2024)

Vancouver

Maksić ZB, Primorac M, Supek S. Semiempirical vs. Ab Initio Calculations of Molecular Properties. Part 3. Electric Field Gradients at 14N Nuclei in some Small Molecules. Croatica Chemica Acta [Internet]. 1988 [cited 2024 December 30];61(1):65-72. Available at: https://urn.nsk.hr/urn:nbn:hr:217:154870

IEEE

Z. B. Maksić, M. Primorac and S. Supek, "Semiempirical vs. Ab Initio Calculations of Molecular Properties. Part 3. Electric Field Gradients at 14N Nuclei in some Small Molecules", Croatica Chemica Acta, vol. 61, no. 1, pp. 65-72, 1988. [Online]. Available at: https://urn.nsk.hr/urn:nbn:hr:217:154870. [Accessed: 30 December 2024]

Cite this item: https://urn.nsk.hr/urn:nbn:hr:217:154870

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Metadata

Title (english)	Semiempirical vs. Ab Initio Calculations of Molecular Properties. Part 3. Electric Field Gradients at 14N Nuclei in some Small Molecules
Author	Zvonimir B. Maksić MBZ: 27555
Author	Miljenko Primorac MBZ: 96304
Author	Selma Supek
Author's institution	University of Zagreb Faculty of Science (Department of Physics)
Scientific / art field, discipline and subdiscipline	NATURAL SCIENCES Physics
Abstract (english)	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.
Keywords (english)
Language	english
Publication type	Scientific paper - Original scientific paper
Publication status	Published
Peer review	Peer review
Publication version	Published version
Journal title	Croatica Chemica Acta
Numbering	vol. 61, no. 1, pp. 65-72
p-ISSN	0011-1643
e-ISSN	1334-417X
URN:NBN	urn:nbn:hr:217:154870
Publication	1988
Type of resource	Text
Access conditions	Open access
Terms of use
Created on	2019-09-27 09:39:40