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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. i 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. Preuzeto s 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, br. 1, 1988, str. 65-72. https://urn.nsk.hr/urn:nbn:hr:217:154870

Maksić, Zvonimir B., Miljenko Primorac i 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, br. 1 (1988): 65-72. https://urn.nsk.hr/urn:nbn:hr:217:154870

Maksić, Z. B., Primorac, M. i 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), str. 65-72. Preuzeto s: https://urn.nsk.hr/urn:nbn:hr:217:154870 (Datum pristupa: 15.12.2024.)

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. [pristupljeno 15.12.2024.];61(1):65-72. Dostupno na: https://urn.nsk.hr/urn:nbn:hr:217:154870

Z. B. Maksić, M. Primorac i 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, br. 1, str. 65-72, 1988. [Online]. Dostupno na: https://urn.nsk.hr/urn:nbn:hr:217:154870. [Citirano: 15.12.2024.]

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Naslov (engleski)Semiempirical vs. Ab Initio Calculations of Molecular Properties. Part 3. Electric Field Gradients at 14N Nuclei in some Small Molecules
AutorZvonimir B. Maksić
MBZ: 27555
AutorMiljenko Primorac
MBZ: 96304
AutorSelma Supek
Autorova ustanovaSveučilište u Zagrebu
Prirodoslovno-matematički fakultet
(Fizički odsjek)
Znanstveno / umjetničko
područje, polje i grana		PRIRODNE ZNANOSTI
Fizika
Sažetak (engleski)
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.
Ključne riječi (engleski)
Jezikengleski
Vrsta publikacijeZnanstveni rad - Izvorni znanstveni rad
Status objaveObjavljen
Vrsta recenzijeRecenziran
Verzija publikacijeObjavljena verzija rada (izdavačev PDF)
Naslov časopisaCroatica Chemica Acta
Brojčani podacivol. 61, br. 1, str. 65-72
p-ISSN0011-1643
e-ISSN1334-417X
URN:NBNurn:nbn:hr:217:154870
Datum objave publikacije1988
Vrsta resursaTekst
Prava pristupaOtvoreni pristup
Uvjeti korištenjaIkona licence Zaštićeno autorskim pravom.
Datum i vrijeme pohrane2019-09-27 09:39:40