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RAS Chemistry & Material ScienceХимическая физика Advances in Chemical Physics

  • ISSN (Print) 0207-401X
  • ISSN (Online) 3034-6126

The application of numerical inversion of the laplace transform to calculate the density of molecular states

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PII
S3034612625050014-1
DOI
10.7868/S3034612625050014
Publication type
Article
Status
Published
Authors
S. O. Adamson
  • Affiliation: Semenov Federal Research Center for Chemical Physics, Russian Academy of Sciences
Volume/ Edition
Volume 44 / Issue number 5
Pages
3-14
Abstract
To estimate the rate constants of monomolecular reactions using quasi-equilibrium statistical theory, information on the density of discrete states of molecules is required. In the present work, a new approach to calculating the density of discrete states of stable molecules and transition complexes is proposed, which is based on the numerical inversion of the Laplace transform. To test the method, the calculations of model systems including H₂O, NH₃, CD4 and с-C₃H₆ molecules were carried out. It is shown that at energies less than 200 kcal/mol, the relative error in calculating the density of discrete states does not exceed 0.5%. The results obtained by this method can be used, for instance, to estimate the rate constants of reactions involving organic radicals formed in the troposphere and tropopause.
Keywords
мономолекулярные реакции статистическая теория скоростей реакций плотность состояний преобразование Лапласа
Date of publication
15.05.2025
Year of publication
2025
Number of purchasers
0
Views
92

References

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