Pregled bibliografske jedinice broj: 614554
Semiempirical vs. Ab Initio calculation of molecular properties. Part 3. Electric field gradients at 14N Nuclei in some small and medium size molecules
Semiempirical vs. Ab Initio calculation of molecular properties. Part 3. Electric field gradients at 14N Nuclei in some small and medium size molecules // Croatica chemica acta, 61 (1988), 65-72 (međunarodna recenzija, članak, znanstveni)
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Naslov
Semiempirical vs. Ab Initio calculation of molecular properties. Part 3. Electric field gradients at 14N Nuclei in some small and medium size molecules
Autori
Maksić, Zvonimir B. ; Primorac, Miljenko ; Supek, Selma
Izvornik
Croatica chemica acta (0011-1643) 61
(1988);
65-72
Vrsta, podvrsta i kategorija rada
Radovi u časopisima, članak, znanstveni
Ključne riječi
semiempirical methods; ab-inition calculations; electric fied gradient
Sažetak
Electric field gradients (EFG) at nitrogen nuclei in some small and medium size molecules are calculated by the semiempirical CNDO/2D and SCC-MO methods. A salient feature of our procedure is accurate evaluation of matrix elements of the EFG operator.
Izvorni jezik
Engleski
Znanstvena područja
Fizika
POVEZANOST RADA
Ustanove:
Institut "Ruđer Bošković", Zagreb,
Prirodoslovno-matematički fakultet, Zagreb
Citiraj ovu publikaciju:
Časopis indeksira:
- Current Contents Connect (CCC)
- Web of Science Core Collection (WoSCC)
- Science Citation Index Expanded (SCI-EXP)
- SCI-EXP, SSCI i/ili A&HCI
