Computer simulation of the total energy and the shielding function of a carbon molecule in the first order of perturbation theory

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Abstract

Within the framework of a new approach to the problem of calculating the total energy of a diatomic molecule in the first order of perturbation theory, it is shown that the potential energy screening function is a solution to a diffusion-type equation in which the role of a time variable is played by the average square of the amplitude of collective oscillations of electrons per one degree of freedom. The total energy of two carbon atoms in the ground and excited states is calculated.

About the authors

V. P. Koshcheev

National Research University (Moscow Aviation Institute), Strela Branch

Author for correspondence.
Email: koshcheev1@yandex.ru
Russian Federation, Zhukovsky, 140180

Yu. N. Shtanov

Tyumen Industrial University, Surgut Branch

Email: koshcheev1@yandex.ru
Russian Federation, Surgut, 628404

References

  1. Ren W., Fu W., Wu X., Chen J. // Nature Commun. 2023. V. 14. No. 1. P. 1860.
  2. Qian Y., Fu W., Ren W., Chen J. // J. Chem. Phys. 2022. V. 157. No. 16. Art. No. 164104.
  3. Barrett T.D., Malyshev A., Lvovsky A.I. // Nature Mach. Intell. 2022. V. 4. No. 4. P. 351.
  4. Сарры А.М., Сарры М.Ф. // ФТТ. 2012. Т. 54. № 6. С. 1237; Sarry A.M., Sarry M.F. // Phys. Solid State. 2012. V. 54. No. 6. P. 1315.
  5. Wang Z., Neese F. // J. Chem. Phys. 2023. V. 158. No. 18. Art. No. 184102.
  6. Кощеев В.П., Штанов Ю.Н. // Письма в ЖТФ. 2022. Т. 48. № 10. С. 28; Koshcheev V.P., Shtanov Y.N. // Tech. Phys. Lett. 2022. V. 48. No. 10. P. 123.
  7. Кощеев В.П., Штанов Ю.Н. // Поверхность. Рентген. синхротр. и нейтрон. исслед.2023. № 3. С. 69.
  8. Дирак П.А.М. Принципы квантовой механики. М.: Наука, 1979. 479 с.
  9. Ландау Л.Д., Лифшиц Е.М. Квантовая механика (нерелятивистская теория). М.: Наука, 1974. 752 с.
  10. Бете Г. Квантовая механика. М.: Мир, 1965. 333 с.
  11. Лифшиц Е.М., Питаевский Л.П., Физическая кинетика. М.: Физматлит, 2007. 536 с.
  12. Ландау Л.Д., Лифшиц Е.М. Гидродинамика. М.: Наука, 1986. 733 с.
  13. Кощеев В.П., Штанов Ю.Н. // Письма в ЖТФ. 2018. Т. 44. № 13. С. 28; Koshcheev V.P., Shtanov Y.N. // Tech. Phys. Lett. 2018. V. 44. No. 13. P. 566.
  14. Clementi E., Roetti C. // Atom. Data Nucl. Data Tables. 1974. V. 14. No. 3. P. 177.
  15. Lie G.C., Clementi E. // J. Chem. Phys. 1974. V. 60. P. 1288.
  16. http://wwwinfo.jinr.ru/programs/jinrlib/tropics/index.html.

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