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Original scientific paper

Estimation of Properties of Triatomic Molecules from Tabulated Data Using Least-squares Fitting

Chris Carlson ; Southern College, Collegedale, TN 37315, USA
Julie Gilkeson ; Southern College, Collegedale, TN 37315, USA
Katie Linderman ; Southern College, Collegedale, TN 37315, USA
Saffron LeBlanc ; Southern College, Collegedale, TN 37315, USA
Ray Hefferlin ; Southern College, Collegedale, TN 37315, USA
Brad Davis ; Rinker-Davis Corporation, Belmont, CA 94002, USA

Fulltext: english, pdf (14 MB) pages 479-508 downloads: 116* cite
APA 6th Edition
Carlson, C., Gilkeson, J., Linderman, K., LeBlanc, S., Hefferlin, R. & Davis, B. (1997). Estimation of Properties of Triatomic Molecules from Tabulated Data Using Least-squares Fitting. Croatica Chemica Acta, 70 (2), 479-508. Retrieved from https://hrcak.srce.hr/176955
MLA 8th Edition
Carlson, Chris, et al. "Estimation of Properties of Triatomic Molecules from Tabulated Data Using Least-squares Fitting." Croatica Chemica Acta, vol. 70, no. 2, 1997, pp. 479-508. https://hrcak.srce.hr/176955. Accessed 18 Apr. 2021.
Chicago 17th Edition
Carlson, Chris, Julie Gilkeson, Katie Linderman, Saffron LeBlanc, Ray Hefferlin and Brad Davis. "Estimation of Properties of Triatomic Molecules from Tabulated Data Using Least-squares Fitting." Croatica Chemica Acta 70, no. 2 (1997): 479-508. https://hrcak.srce.hr/176955
Harvard
Carlson, C., et al. (1997). 'Estimation of Properties of Triatomic Molecules from Tabulated Data Using Least-squares Fitting', Croatica Chemica Acta, 70(2), pp. 479-508. Available at: https://hrcak.srce.hr/176955 (Accessed 18 April 2021)
Vancouver
Carlson C, Gilkeson J, Linderman K, LeBlanc S, Hefferlin R, Davis B. Estimation of Properties of Triatomic Molecules from Tabulated Data Using Least-squares Fitting. Croatica Chemica Acta [Internet]. 1997 [cited 2021 April 18];70(2):479-508. Available from: https://hrcak.srce.hr/176955
IEEE
C. Carlson, J. Gilkeson, K. Linderman, S. LeBlanc, R. Hefferlin and B. Davis, "Estimation of Properties of Triatomic Molecules from Tabulated Data Using Least-squares Fitting", Croatica Chemica Acta, vol.70, no. 2, pp. 479-508, 1997. [Online]. Available: https://hrcak.srce.hr/176955. [Accessed: 18 April 2021]

Abstracts
This paper shows that it is feasible to make rapid forecasts of data
for large numbers of molecules by using least-squares smoothing
of tabulated data, though the forecasts are not as precise as those
from quantum-chemical computation packages which deal with one
molecule at a time. The molecules' properties were chosen to be of
value in the plasrna and astronomical physics. The work begins
with the graphical analysis of critically-analyzed data for ground
states of neutral, acyclic, main-group, row 2 to row 6, triatomic
molecules to infer a least-squares smoothing equation. The equation
is quadratic in a function (R1R2 + R2R3) of the atomic periodnumbers, quadratic in the group number of the central atom, and cubic in the total number of valence electrons. The coefficients of
the equation (some of them zero for some properties) were obtained
from high-quality tabulated data for the heat of atomization, ionization
potential, log of the partition function at 1000 K, and log of the partial-pressure equilibrium constant for the constituent atoms over the diatomic molecules at 1000 K. The equation and its coefficients
were tested by comparison with data, from the same tabulations,
for·a few molecules not in the original set. Finally, values were forecasted for 164, 145, 107, and 164 additional molecules, for
four the properties listed above and in order the same order.

Hrčak ID: 176955

URI
https://hrcak.srce.hr/176955

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