Long wavelength vibronic band analysis of the B 3Π(0+)→X 1Σ+ transitions of 79Br35Cl and 81Br35Cl

McFeeters, B. D.; Perram, Glen P.; Crannage, R.P.; Dorko, Ernest A.

doi:10.1016/0301-0104(89)80147-8

Cited by 7 publications

(3 citation statements)

References 8 publications

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“…We have chosen to demonstrate the methods of analysis of the UV−visible absorption spectra developed in this paper for the example of the BrCl(B 3 ← X 1 Σ + ) transition because the RKR radial potential of the X 1 Σ + state has been already reported. , However, the reported values of U‘‘ are tabulated at the classical turning points, wheras the Cooley 34 method for computing ψ‘‘ v , J requires that they should be available on a grid of uniform mesh size extending to a broader range of internuclear separations than characterized by the RKR data. Therefore, the combined RKR data derived by Coxon 123 for 79 Br 35 Cl and 81 Br 35 Cl were fitted in this work using an extended Morse 122 radial potential, whose parameters and were allowed to vary, whereas was held fixed to the value reported by Tellinghuisen …”

Section: Quantum-mechanical Description Of the Uv−visible Absorption ...mentioning

confidence: 99%

Application of a Gaussian Distribution Function To Describe Molecular UV−Visible Absorption Continua. 1. Theory

Marić¹,

Burrows

1996

J. Phys. Chem.

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A number of mathematical descriptions of UV-visible absorption continua have been compared and contrasted by using some accurate measurements of the spectra of Cl 2 and BrCl recorded at 298 K. The ability of such descriptions to accurately represent the absorption, their use in deconvolution, interpolation, and extrapolation was a focus of interest. The best description of continua was found to be that obtained using semilogarithmic Gaussian distribution functions. In addition, a quantum-mechanical approach based on spectral moments was developed in a novel manner as a convenient means to analyze the fitted continua and to compute their temperature dependence. The so-called "reflection method", which has hitherto successfully been used for this purpose, was critically reanalyzed and its theoretical basis investigated. It was shown that, when correctly applied and interpreted, the reflection method yields a sufficiently accurate description of the temperature dependence of the UV-visible absorption continua for most applications in the fields of atmospheric and combustion chemistry. Furthermore, it is simpler and less computationally demanding than any other technique and is useful for obtaining the initial values needed for the iterative procedures inherent to the more accurate quantum-mechanical methods of spectral analysis. The semilogarithmic Gaussian distribution functions may also successfully be applied to the description of structured UV-visible spectra, provided that the detail of the structure is ignored.

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Section: Quantum-mechanical Description Of the Uv−visible Absorption ...mentioning

confidence: 99%

Application of a Gaussian Distribution Function To Describe Molecular UV−Visible Absorption Continua. 1. Theory

Marić¹,

Burrows

1996

J. Phys. Chem.

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“…The IHH potential curves for both molecules can be constructed using these molecular data given in table 1. The comparison of the potential energy curves for these two molecules is depicted in figure 1, in which the RKR potential energy data of ICl and BrCl molecules were obtained from literature [43] and [45], respectively.…”

Section: Application and Analysismentioning

confidence: 99%

“…a After Coxon et al[43] b After Tellinghuisen[44] c After McFeeters et al[45] d After Uehara et al[46] …”

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confidence: 99%

A method for predicting the entropy and Gibbs free energy of ICl and BrCl gases based on an improved Hulburt-Hirschfelder potential

Yu,

Fan,

Wang

et al. 2023

Phys. Scr.

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Combined with the Rydberg-Klein-Rees (RKR) data and spectral constants, a method based an improved Hulburt-Hirschfelder (IHH) potential model for calculating the molar entropy and Gibbs free energy of diatomic gases is presented. The full set of rovibrational energy is calculated by solving the one-dimension Schrödinger equation using the determined IHH potential pointwise data, and then the partition function, Gibbs free energy and entropy of the diatomic molecular gas can be determined using the quantum statistical ensemble theory. Comparing with other potentials and thermodynamic data, the application to the ground electronic state of ICl and BrCl gases shows that the IHH potential fits well with the experimental RKR data, and the calculated Gibbs free energy and molar entropy are in good agreement with the experimental values.

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A study of the UV—visible absorption spectra of Br2 and BrCl

Marić¹,

Burrows

Moortgat

1994

Journal of Photochemistry and Photobiology A: Chemistry

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Long wavelength vibronic band analysis of the B 3Π(0+)→X 1Σ+ transitions of 79Br35Cl and 81Br35Cl

Cited by 7 publications

References 8 publications

Application of a Gaussian Distribution Function To Describe Molecular UV−Visible Absorption Continua. 1. Theory

Application of a Gaussian Distribution Function To Describe Molecular UV−Visible Absorption Continua. 1. Theory

A method for predicting the entropy and Gibbs free energy of ICl and BrCl gases based on an improved Hulburt-Hirschfelder potential

A study of the UV—visible absorption spectra of Br2 and BrCl

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