Inverse Problems of Vibrational Spectroscopy

Yagola, A. G.; Кочиков, И. В.; Kuramshina, G. M.

doi:10.1515/9783110943269

Cited by 74 publications

(36 citation statements)

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“…This specific model was used to carry on a comparison with previous results in the literature. 3 Moreover, for the experimental data used, the errors in the calculated vibrational frequencies are in agreement with the experimental error, as presented in Table 3. Table 4 shows the inverted results are stable and convergent for large experimental errors.…”

Section: Vibrational Spectroscopy-inversion In Eigenvalue Problemssupporting

confidence: 68%

“…For example, trifluoromethyl radicals recombination, CF 3 +CF 3 → C 2 F 6 , has been studied experimentally 15 and theoretically to test other inverse algorithms. 16 The ruby laser radiation has been used to produce photolysis of CF 3 NO. 15 In this technique, Vol.…”

Section: Chemical Kinetics-inversion In Differential Equationsmentioning

confidence: 99%

“…The fluoroform molecule in its equilibrium configuration belongs to symmetry point group C 3v and this is considered to obtain the matrix G. The force constant regularized matrix, 3 with deviations up to 30%, was used as priori physical information, defining the initial condition for the network. The optimized results are presented in Table 2 and are in agreement with the regularized force field found in reference.…”

Section: Vibrational Spectroscopy-inversion In Eigenvalue Problemsmentioning

confidence: 99%

“…The optimized results are presented in Table 2 and are in agreement with the regularized force field found in reference. 3 The errors in the calculated frequencies, with respect to the experimental data, can not be attributed to the method itself, but to the harmonic force field model 17 considered. This specific model was used to carry on a comparison with previous results in the literature.…”

Section: Vibrational Spectroscopy-inversion In Eigenvalue Problemsmentioning

confidence: 99%

“…2 Obtaining force fields from experimental data is another important inverse problem. 3 Calculation of vibrational frequencies, from a given set of force constants, will define the direct problem. On the other hand, force constants retrieved from the experimental frequencies will characterize the inverse problem.…”

Section: Introductionmentioning

confidence: 99%

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A general algorithm to solve linear and nonlinear inverse problems

Lemes¹,

Borges²,

Braga³

2007

J. Braz. Chem. Soc.

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Um algoritmo geral para resolver problemas inversos lineares e não lineares, baseado em redes neurais recursivas, é discutido neste trabalho. O procedimento será aplicado a problemas físico-químicos modelados por equações integrais, diferenciais e de autovalor. As aplicações são discutidas em espectroscopia de aniquilação de pósitrons, cinética química e espectroscopia vibracional. O método é robusto com relação a erros nas condições iniciais ou em dados experimentais. A presente abordagem é simples, numericamente estável e tem uma grande aplicabilidade.A general algorithm to solve linear and nonlinear inverse problems, based on recursive neural networks, is discussed in this work. The procedure will be applied to physical chemical problems modeled by integral, differential and eigenvalue equations. Representative applications discussed are in positron lifetime spectroscopy, chemical kinetics and vibrational spectroscopy. The method is robust with respect to errors in the initial condition or in the experimental data. The present approach is simple, numerically stable and has a broad range of applicability.

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Section: Vibrational Spectroscopy-inversion In Eigenvalue Problemssupporting

confidence: 68%

Section: Chemical Kinetics-inversion In Differential Equationsmentioning

confidence: 99%

Section: Vibrational Spectroscopy-inversion In Eigenvalue Problemsmentioning

confidence: 99%

Section: Vibrational Spectroscopy-inversion In Eigenvalue Problemsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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A general algorithm to solve linear and nonlinear inverse problems

Lemes¹,

Borges²,

Braga³

2007

J. Braz. Chem. Soc.

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On Smoothness Concepts in Regularization for Nonlinear Inverse Problems in Banach Spaces

Hofmann

2015

Mathematical and Computational Modeling

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Seven‐Minute Synthesis of Pure C_s‐C₆₀Cl₆ from [60]Fullerene and Iodine Monochloride: First IR, Raman, and Mass Spectra of 99 mol % C₆₀Cl₆

Kuvychko

Streletskii

Popov

et al. 2005

Chemistry A European J

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Three previously reported procedures for the synthesis of pure C(s)-C60Cl6 from C60 and ICl dissolved in benzene or 1,2-dichlorobenzene were shown to actually yield complex mixtures of products that contain, at best, 54-80% C(s)-C60Cl6 based on HPLC integrated intensities. MALDI mass spectrometry was used for the first time to identify other components of the reaction mixtures. An improved synthetic procedure was developed for the synthesis of about 150 mg batches of chlorofullerenes containing 90% C(s)-C60Cl6 based on HPLC intensities. The optimum reaction time was decreased from several days to seven minutes. Small amounts of the product were purified by HPLC (toluene eluent) to 99% purity. The pure compound C(s)-C60Cl6 is stable for at least three months as a solvent-free powder at 25 degrees C. The Raman, far-IR, and MALDI mass spectra of pure C(s)-C60Cl6 are reported for the first time. The Raman and far-IR spectra, the first reported for any C60Cl(n) chlorofullerene, were used to carry out a vibrational analysis of C(s)-C60Cl6 at the DFT level of theory.

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Inverse Problems of Vibrational Spectroscopy

Abstract: 2013-Constraints on the values of force constants based on quantum mechanical calculations.Generalized inverse structural problem. Computer implementation.-Examples of molecular force field calculations within different models.

Cited by 74 publications

References 0 publications

A general algorithm to solve linear and nonlinear inverse problems

A general algorithm to solve linear and nonlinear inverse problems

On Smoothness Concepts in Regularization for Nonlinear Inverse Problems in Banach Spaces

Seven‐Minute Synthesis of Pure C_s‐C₆₀Cl₆ from [60]Fullerene and Iodine Monochloride: First IR, Raman, and Mass Spectra of 99 mol % C₆₀Cl₆

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Inverse Problems of Vibrational Spectroscopy

Abstract: 2013-Constraints on the values of force constants based on quantum mechanical calculations.Generalized inverse structural problem. Computer implementation.-Examples of molecular force field calculations within different models.

Cited by 74 publications

References 0 publications

A general algorithm to solve linear and nonlinear inverse problems

A general algorithm to solve linear and nonlinear inverse problems

On Smoothness Concepts in Regularization for Nonlinear Inverse Problems in Banach Spaces

Seven‐Minute Synthesis of Pure Cs‐C60Cl6 from [60]Fullerene and Iodine Monochloride: First IR, Raman, and Mass Spectra of 99 mol % C60Cl6

Contact Info

Product

Resources

About

Seven‐Minute Synthesis of Pure C_s‐C₆₀Cl₆ from [60]Fullerene and Iodine Monochloride: First IR, Raman, and Mass Spectra of 99 mol % C₆₀Cl₆