simulateAES: Simulate Atomic Emission

In dtharvey/atomicEmission: Simulation of Atomic Emission Spectra

Description

Simulates an element's atomic emission spectrum.

Usage

simulateAES(atom = "H", temperature = 7000, width = 0.3)

Arguments

atom	The element of interest, entered using one of three options: the element's atomic symbol (atom = "H"), the element's name (atom = "hydrogen"), or the element's atomic number (atom = 1). Elements are limited to atomic numbers 1-32, 36-38, 47-50, 54-56, 74, 79, 80, and 82.
temperature	The temperature in Kelvin. The temperature must have a value between 1000 K and 12000 K.
width	The total line width of an emission line, in nm.

Details

The simulation of an element's atomic emission spectrum relies on published characteristic values for each of the element's atomic emission lines, which are available from NIST: the wavelength, in nm, the energy of the upper energy level, in eV, the statistical weight of the upper energy level, and the transition probability,in s^-1. The simulation also requires a value for the element's temperature-dependent partition function, which is estimated using one of three models: the Irwin model, for temperatures between 1000 K and 1500 K, the deGalan model for temperatures between 1500 K and 7000 K, and the Tamaki model for temperatures between 7000 K and 12000 K. The Irwin model is used in place of the Tamaki model for those elements (Be, B, Sc, and Ge) for which Tamaki does not report data. See the package's vignette for additional details.

Value

Returns a list with the following components

element	name of the element
symbol	the element's atomic symbol
temperature	the temperature, in Kelvin
wavelength	a vector of wavelengths, in nm, for which emission intensities are calculated
absolute_intensity	a vector of calculated absolute emission intensities
relative_intensity	a vector of calculated relative emission intensities
qt	the value of the partition function calculate for the specified temperature using the specified model
model	the model used to estimate the element's partition function
width	the total line width of an emission line, in nm
peaks	the wavelength, in nm, for each of the element's emission lines from the NIST database
peak_max	the calculated intensity for each of the element's emission lines from the NIST database

Source

Coefficients for the partition coefficient models are from the following sources: (a) For the deGalan model, deGalan, L.; Smith, R.; Winefordner, J. D. "The Electronic Partition Functions of Atoms and Ions Between 1500 K and 7000 K" Spectrochemica Acta, 1968, 23B, 521-525; (b) For the Tamaki model Tamaki, S.; Kuroda, T. "The Electronic Partition Functions of Atoms and Ions Between 7000 K and 12000 K" Spectrochimca Acta 1987, 42B, 1105-1111; and (c) For the Irwin model, Irwin, A. W. "Polynomial Partition Function Approximations of 344 Atomic and Molecular Species" The Astrophysical Journal Supplement Series, 1981, 45, 621-633. Data for the emission lines (wavelengths, transition strengths, energy levels, and statistical weights) are from Kramida, A., Ralchenko, Yu., Reader, J., and NIST ASD Team (2018). NIST Atomic Spectra Database (ver. 5.5.6), <https://physics.nist.gov/asd>; National Institute of Standards and Technology, Gaithersburg, MD.

Examples

hydrogen = simulateAES(atom = "hydrogen",
    temperature = 4000, width = 0.2)
str(hydrogen)

dtharvey/atomicEmission documentation built on July 11, 2021, 2 p.m.