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

2007 ◽  
Vol 85 (10) ◽  
pp. 724-737 ◽  
Author(s):  
A Kumar ◽  
B L Jhanwar ◽  
W Meath
Keyword(s):  
Oscillator Strength ◽  
Strength Distribution ◽  
Quantum Mechanical ◽  
Interaction Energies ◽  
Additive Interaction ◽  
Dispersion Energy ◽  
Excitation Energies ◽  
Sum Rule ◽  
Dipole Oscillator ◽  
Mechanical Constraint

A recommended isotropic dipole oscillator strength distribution (DOSD) has been constructed for the ethylene molecule through the use of quantum mechanical constraint techniques and experimental dipole oscillator strength (DOS) data; the DOS data employed are recent experimental results not available at the time of the original constrained DOSD analysis of this molecule. The constraints are furnished by molar refractivity data and the Thomas–Reiche–Kuhn sum rule. The DOSD is used to evaluate a variety of isotropic dipole oscillator strength sums, logarithmic dipole oscillator strength sums, and mean excitation energies for ethylene. Pseudo-DOSDs for this molecule, and for propene and 1–butene, which are based on an earlier constrained DOSD analysis for these molecules, are developed. They are used to obtain reliable results for the isotropic dipole–dipole dispersion-energy coefficients C6, for the interactions of the alkenes with each other and with 47 other species, and the triple-dipole dispersion-energy coefficients C9 for interactions involving any triple of molecules taken from ethylene, propene, and 1–butene.Key words: alkenes, dipole properties, pseudo-states, dipole–dipole and triple-dipole dispersion energies, long-range additive, non-additive interaction energies.

Dipole Oscillator Strength Distributions and Properties for Methanol, Ethanol and Propan-1-ol and Related Dispersion Energies

2005 ◽  
Vol 70 (8) ◽  
pp. 1196-1224 ◽  
Author(s):  
Ashok Kumar ◽  
B. L. Jhanwar ◽  
William J. Meath
Keyword(s):  
Oscillator Strength ◽  
Experimental Results ◽  
Quantum Mechanical ◽  
Dispersion Energy ◽  
Excitation Energies ◽  
Sum Rule ◽  
Molar Refractivity ◽  
Dipole Oscillator ◽  
Mechanical Constraint ◽  
Strength Distributions

Recommended isotropic dipole oscillator strength distributions (DOSDs) have been constructed for the methanol and ethanol molecules through the use of quantum mechanical constraint techniques and experimental dipole oscillator strength (DOS) data; the DOS data employed are recent experimental results not available at the time of the original constrained DOSD analysis of these molecules. The constraints are furnished by molar refractivity data and the Thomas-Reiche-Kuhn sum rule. The DOSDs are used to evaluate a variety of isotropic dipole oscillator strength sums, logarithmic dipole oscillator strength sums, and mean excitation energies for the molecules. Pseudo-DOSDs for these molecules, and for propan-1-ol based on an earlier constrained DOSD analysis for this molecule, are also presented. They are used to obtain reliable results for the isotropic dipole-dipole dispersion energy coefficients C6, for the interactions of the alcohols with each other and with 36 other species, and the triple-dipole dispersion energy coefficients C9for interactions involving any triple of molecules involving methanol, ethanol and propan-1-ol.

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.

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.

Dipole oscillator strength properties and dispersion energy coefficients for H2S

1988 ◽  
Vol 66 (4) ◽  
pp. 615-619 ◽  
Author(s):  
R. J. Pazur ◽  
Ashok Kumar ◽  
R. A. Thuraisingham ◽  
William J. Meath
Keyword(s):  
Oscillator Strength ◽  
Ground State ◽  
Strength Properties ◽  
Physical Processes ◽  
Dispersion Energy ◽  
Excitation Energies ◽  
Dipole Oscillator ◽  
Energy Coefficient ◽  
Dipole Sums ◽  
Strength Distributions

Globally reliable dipole oscillator strength distributions (DOSDs) have been constructed for the H2S molecule in its ground state. An adopted DOSD is used to evaluate a variety of dipole oscillator strength sums Sk, logarithmic dipole sums Lk, and mean excitation energies Ik, for H2S; these dipole properties are important in various physical processes. It is also used to obtain reliable results for the dipole–dipole dispersion energy coefficients C6 for the interaction of H2S with itself, and with thirty-nine other atoms and (mostly) molecules, and the triple-dipole dispersion energy coefficient C9 for (H2S)3. A pseudo-DOSD for H2S is presented which facilitates the evaluation of C6's, and in particular C9's.

Moments of the dipole oscillator strength distribution and mean excitation energies of helium

1990 ◽  
Vol 42 (3) ◽  
pp. 1302-1306 ◽  
Author(s):  
John R. Sabin ◽  
Jens Oddershede ◽  
Geerd H. F. Diercksen
Keyword(s):  
Oscillator Strength ◽  
Strength Distribution ◽  
Excitation Energies ◽  
Dipole Oscillator

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.

Dispersion energy constantsC6(A, B), dipole oscillator strength sums and refractivities for Li, N, O, H2, N2, O2, NH3, H2O, NO and N2O

1977 ◽  
Vol 33 (4) ◽  
pp. 1155-1176 ◽  
Author(s):  
G.D. Zeiss ◽  
William J. Meath
Keyword(s):  
Oscillator Strength ◽  
Dispersion Energy ◽  
Dipole Oscillator

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.

Dipole oscillator strength distributions, sums, and dispersion energy coefficients for CO and CO2

1982 ◽  
Vol 67 (2) ◽  
pp. 185-199 ◽  
Author(s):  
B.L. Jhanwar ◽  
William J. Meath
Keyword(s):  
Oscillator Strength ◽  
Dispersion Energy ◽  
Dipole Oscillator ◽  
Strength Distributions
Sign in / Sign up

Export Citation Format

Share Document