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The Applicability of Point-Charge Approximations to the Calculation of Molecular Expectation Values

Michael Grodzicki ; I. Institut fur theoretische Physik der Universitat Hamburg, Jungiusstrasse 9, D-2000 Hamburg 36, West-Germany

Puni tekst: engleski, pdf (14 MB) str. 1125-1144 preuzimanja: 84* citiraj
APA 6th Edition
Grodzicki, M. (1984). The Applicability of Point-Charge Approximations to the Calculation of Molecular Expectation Values. Croatica Chemica Acta, 57 (5), 1125-1144. Preuzeto s https://hrcak.srce.hr/194077
MLA 8th Edition
Grodzicki, Michael. "The Applicability of Point-Charge Approximations to the Calculation of Molecular Expectation Values." Croatica Chemica Acta, vol. 57, br. 5, 1984, str. 1125-1144. https://hrcak.srce.hr/194077. Citirano 08.03.2021.
Chicago 17th Edition
Grodzicki, Michael. "The Applicability of Point-Charge Approximations to the Calculation of Molecular Expectation Values." Croatica Chemica Acta 57, br. 5 (1984): 1125-1144. https://hrcak.srce.hr/194077
Harvard
Grodzicki, M. (1984). 'The Applicability of Point-Charge Approximations to the Calculation of Molecular Expectation Values', Croatica Chemica Acta, 57(5), str. 1125-1144. Preuzeto s: https://hrcak.srce.hr/194077 (Datum pristupa: 08.03.2021.)
Vancouver
Grodzicki M. The Applicability of Point-Charge Approximations to the Calculation of Molecular Expectation Values. Croatica Chemica Acta [Internet]. 1984 [pristupljeno 08.03.2021.];57(5):1125-1144. Dostupno na: https://hrcak.srce.hr/194077
IEEE
M. Grodzicki, "The Applicability of Point-Charge Approximations to the Calculation of Molecular Expectation Values", Croatica Chemica Acta, vol.57, br. 5, str. 1125-1144, 1984. [Online]. Dostupno na: https://hrcak.srce.hr/194077. [Citirano: 08.03.2021.]

Sažetak
The recently developed self-consistent charge Xa (SCC- Xa)
method has been utilised to investigate various types of point-
charge approximations to molecular expectation values. In the first'
A A
part observables of the structure m1 (r) r' Y L (r) and a1 (r) r -'-1 Y L (r),
respectively, are analysed yielding the conclusion that, in general,
only certain matrix elements can be treated by point-charge approximations,
namely the two-center crystal-field integrals and
the three-center integrals. The results are then a calculation of the total valence energies as a function of bond
distances, and it turns out that the SCC-Xo. method is able to
reproduce equilibrium geometries with deviations of less than 100/o
provided all matrix elements are evaluated in an exa'Ct way, while
all investigated types of point-charge approximations fail in predicting
geometries.

Hrčak ID: 194077

URI
https://hrcak.srce.hr/194077

Posjeta: 131 *