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On the Electrostatic Calculation of the ESCA Chemical Shifts

Z. B. Maksić ; Institute »Ruder Boskovic«, Theoretical Chemistry Group, 41001 Zagreb, Yugoslavia
K. Kovačević ; Institute »Ruder Boskovic«, Theoretical Chemistry Group, 41001 Zagreb, Yugoslavia
H. Metiu ; Department of Chemistry, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139, U.S.A.

Puni tekst: engleski, pdf (5 MB) str. 1-5 preuzimanja: 93* citiraj
APA 6th Edition
Maksić, Z.B., Kovačević, K. i Metiu, H. (1974). On the Electrostatic Calculation of the ESCA Chemical Shifts. Croatica Chemica Acta, 46 (1), 1-5. Preuzeto s https://hrcak.srce.hr/196830
MLA 8th Edition
Maksić, Z. B., et al. "On the Electrostatic Calculation of the ESCA Chemical Shifts." Croatica Chemica Acta, vol. 46, br. 1, 1974, str. 1-5. https://hrcak.srce.hr/196830. Citirano 22.06.2021.
Chicago 17th Edition
Maksić, Z. B., K. Kovačević i H. Metiu. "On the Electrostatic Calculation of the ESCA Chemical Shifts." Croatica Chemica Acta 46, br. 1 (1974): 1-5. https://hrcak.srce.hr/196830
Harvard
Maksić, Z.B., Kovačević, K., i Metiu, H. (1974). 'On the Electrostatic Calculation of the ESCA Chemical Shifts', Croatica Chemica Acta, 46(1), str. 1-5. Preuzeto s: https://hrcak.srce.hr/196830 (Datum pristupa: 22.06.2021.)
Vancouver
Maksić ZB, Kovačević K, Metiu H. On the Electrostatic Calculation of the ESCA Chemical Shifts. Croatica Chemica Acta [Internet]. 1974 [pristupljeno 22.06.2021.];46(1):1-5. Dostupno na: https://hrcak.srce.hr/196830
IEEE
Z.B. Maksić, K. Kovačević i H. Metiu, "On the Electrostatic Calculation of the ESCA Chemical Shifts", Croatica Chemica Acta, vol.46, br. 1, str. 1-5, 1974. [Online]. Dostupno na: https://hrcak.srce.hr/196830. [Citirano: 22.06.2021.]

Sažetak
The electrostatic formula for the calculation of the ESCA
chemical shifts is developed within the framework of the INDO
approximation and by using Taylor expansion of the 1/r operator.
The INDO wavefunctions were employed for the calculation of the
ls electron binding energy changes in some characteristic organic
molecules. It was shown that the electrostatic formula based on the
point charge approximation workls quite well and that the inclusion
of the polarized charge cloud does not improve the results to any
significant extent.

Hrčak ID: 196830

URI
https://hrcak.srce.hr/196830

Posjeta: 192 *