Construction of Constrained Dipole Oscillator Strength Distributions

2016 ◽  
Vol 230 (5-7) ◽  
Author(s):  
Ajit J. Thakkar
Keyword(s):  
Oscillator Strength ◽  
Cross Sections ◽  
High Energy ◽  
Strength Distribution ◽  
Sum Rule ◽  
Molar Refractivity ◽  
High Energy Behavior ◽  
Energy Behavior ◽  
Sample Application ◽  
Dipole Oscillator

AbstractA brief review is given of how a constrained dipole oscillator strength distribution (DOSD) is constructed from experimental and possibly theoretical photoabsorption cross-sections with constraints provided by molar refractivity data and the Kuhn–Reiche–Thomas sum rule. Some recent refinements including the imposition of the correct high-energy behavior on the DOSD for homoatomic molecules are discussed and extended to the general molecular case. A sample application to pyridine is given.

Dipole oscillator strength distributions, sums, and some related properties for Li, N, O, H2, N2, O2, NH3, H2O, NO, and N2O

1977 ◽  
Vol 55 (23) ◽  
pp. 2080-2100 ◽  
Author(s):  
G. D. Zeiss ◽  
William J. Meath ◽  
J. C. F. MacDonald ◽  
D. J. Dawson
Keyword(s):  
Oscillator Strength ◽  
Cross Sections ◽  
High Energy ◽  
High Energy Electron ◽  
Sum Rule ◽  
Dipole Oscillator ◽  
Scattering Cross Sections ◽  
Additional Constraints ◽  
Dipole Sums ◽  
Strength Distributions

Dipole oscillator strength distributions (DOSDs) have been constructed for ground state Li, N, O, H2, N2, O2, NH3, H2O, NO, and N2O by using experimental and theoretical photoabsoiption and high energy electron inelastic scattering cross sections. Each DOSD is required to satisfy the Thomas–Reiche–Kuhn sum rule and additional constraints derived from available accurate experimental refractivity and dispersion measurements. The DOSDs, the data and procedure used to construct the DOSDs, and the values of the dipole oscillator strength sums Sk and Lk (for a variety of k values) and related atomic and molecular properties obtained from the DOSDs are reported. The discussion includes comments regarding the importance of the constraints imposed on the DOSD with respect to the evaluation of various dipole sums and properties and the accuracy of the results.

Dipole oscillator strength distributions and properties for methanol, ethanol, and n-propanol

1984 ◽  
Vol 62 (2) ◽  
pp. 373-381 ◽  
Author(s):  
B. L. Jhanwar ◽  
William J. Meath
Keyword(s):  
Oscillator Strength ◽  
Cross Sections ◽  
Ground State ◽  
Oscillator Strengths ◽  
Sum Rule ◽  
Strength Data ◽  
Molar Refractivity ◽  
Dipole Oscillator ◽  
Strength Distributions

Dipole oscillator strength distributions (DOSDs) have been constructed for ground state methanol, ethanol, and n-propanol and used to evaluate integrated ("band") oscillator strengths and the dipole oscillator strength sums Sk and Lk (for a variety of k values) for these molecules. Each DOSD is constructed by using available experimental and theoretical photoabsorption cross sections and by constraining the resulting dipole oscillator strength data to satisfy the Thomas–Reiche–Kuhn sum rule and molar refractivity constraints. The discussion includes an analysis of the reliability of the results.

Dipole oscillator strength distributions and properties for SO2, CS2, and OCS

1985 ◽  
Vol 63 (3) ◽  
pp. 417-427 ◽  
Author(s):  
Ashok Kumar ◽  
William J. Meath
Keyword(s):  
Oscillator Strength ◽  
Cross Sections ◽  
Ground State ◽  
Strength Properties ◽  
Oscillator Strengths ◽  
Sum Rule ◽  
Strength Data ◽  
Dilute Gases ◽  
Dipole Oscillator ◽  
Strength Distributions

Dipole oscillator strength distributions have been constructed and used to evaluate integrated oscillator strengths, and a variety of dipole oscillator strength properties, for ground state SO2, CS2, and OCS. Each distribution has been constructed by using experimental and theoretical photoabsorption cross sections and by subjecting the resulting dipole oscillator strength data to constraints provided by the Thomas–Reiche–Kuhn sum rule and molar refractivity data for the relevant dilute gases. The discussion includes graphical presentations of how various spectral regions of the dipole oscillator strength distributions contribute to the more important dipole properties.

Dipole oscillator strength distributions and related properties for ethylene, propene and 1-butene

1983 ◽  
Vol 61 (7) ◽  
pp. 1027-1034 ◽  
Author(s):  
B. L. Jhanwar ◽  
William J. Meath ◽  
J. C. F. MacDonald
Keyword(s):  
Oscillator Strength ◽  
Cross Sections ◽  
Ground State ◽  
Oscillator Strengths ◽  
Detailed Model ◽  
Sum Rule ◽  
Strength Data ◽  
Dilute Gases ◽  
Dipole Oscillator ◽  
Strength Distributions

Dipole oscillator strength distributions (DOSDs) have been constructed for ground state ethylene, propene, and 1-butene. Each DOSD is constructed by using available experimental and theoretical photoabsorption cross sections and by constraining the resulting dipole oscillator strength data to satisfy the Thomas – Reiche–Kuhn sum rule and molar refractivity constraints. The latter were obtained from experimental refractive index measurements of relevant dilute gases. The recommended DOSDs, and the values of integrated "band" oscillator strengths, and the dipole oscillator strength sums Sk and Lk (for a variety of k values) obtained from them, are reported. The discussion includes an analysis of the reliability of the results using 1-butene as a detailed model.

Integrated dipole oscillator strengths and dipole properties for Ne, Ar, Kr, Xe, HF, HCl, and HBr

1985 ◽  
Vol 63 (7) ◽  
pp. 1616-1630 ◽  
Author(s):  
Ashok Kumar ◽  
William J. Meath
Keyword(s):  
Oscillator Strength ◽  
Cross Sections ◽  
Strength Properties ◽  
Oscillator Strengths ◽  
Rare Gases ◽  
Sum Rule ◽  
Related Data ◽  
Dilute Gases ◽  
Photoabsorption Spectrum ◽  
Dipole Oscillator

Dipole oscillator strength distributions have been constructed, and used to evaluate integrated dipole oscillator strengths and a variety of dipole oscillator strength properties, for ground state Ne, Ar, Kr, Xe, HF, HCl, and HBr. Each distribution has been constructed by using experimental and theoretical photoabsorption cross sections and by subjecting the resulting dipole oscillator strength data to constraints provided by the Thomas–Reiche–Kuhn sum rule and molar refractivity or related data for the relevant dilute gases. The resulting dipole properties are generally the most or only reliable values available for the hydrogen halides, for the rare gases they largely augment reliable results for most of the properties already available in the literature. The results for HCl are used to discuss an interesting molecular effect in the photoabsorption spectrum of this molecule betwen ~200 eV and ~205 eV.

The dipole oscillator strength distribution and predicted dipole properties for ammonia

1993 ◽  
Vol 71 (3) ◽  
pp. 341-351 ◽  
Author(s):  
Gordon R. Burton ◽  
Wing Fat Chan ◽  
Glyn Cooper ◽  
C. E. Brion ◽  
Ashok Kumar ◽  
...  
Keyword(s):  
Oscillator Strength ◽  
High Accuracy ◽  
Strength Distribution ◽  
Oscillator Strengths ◽  
Excitation Threshold ◽  
Sum Rule ◽  
Continuous Energy ◽  
Wide Range ◽  
Dipole Oscillator ◽  
Associated Consistency

Newly available and highly accurate oscillator strength data, extending over the continuous energy range from the first excitation threshold to 200 eV, are used together with mixture rule estimates and other photoabsorption data to construct a refined dipole oscillator strength distribution to infinite photon energy using Thomas–Reiche–Kuhn sum rule and molar refractivity constraints. This constrained dipole oscillator strength distribution has been used to calculate a wide range of related dipole properties (Sk, k = 2, 1, 0, −1/2, −1, −3/2, −2, −5/2, −3, −4, −5, −6, −8, −10, −12; Lk and Ik, k = 2, 1, 0, −1, −2). The theoretical analysis and associated consistency checks support the high accuracy of the newly available absolute oscillator strengths for the photoabsorption of NH3.

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