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

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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

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

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

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 05 February 2025)

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 2025 February 05];61(1):65-72. Available at: https://urn.nsk.hr/urn:nbn:hr:217:154870

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: 05 February 2025]

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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
AuthorZvonimir B. Maksić
MBZ: 27555
AuthorMiljenko Primorac
MBZ: 96304
AuthorSelma Supek
Author's institutionUniversity 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)
Languageenglish
Publication typeScientific paper - Original scientific paper
Publication statusPublished
Peer reviewPeer review
Publication versionPublished version
Journal titleCroatica Chemica Acta
Numberingvol. 61, no. 1, pp. 65-72
p-ISSN0011-1643
e-ISSN1334-417X
URN:NBNurn:nbn:hr:217:154870
Publication1988
Type of resourceText
Access conditionsOpen access
Terms of useLicence In copyright icon
Created on2019-09-27 09:39:40