PreprintArticleVersion 1Preserved in Portico This version is not peer-reviewed
Method of Accounting for Higher Harmonics in the Calculation of the Electronic Structure of the States of a Linear Molecule Excited by High-Intensity X-Rays
Version 1
: Received: 6 December 2018 / Approved: 11 December 2018 / Online: 11 December 2018 (09:37:53 CET)
How to cite:
Kasprzhitskii, A.; Lazorenko, G.; Yavna, V. Method of Accounting for Higher Harmonics in the Calculation of the Electronic Structure of the States of a Linear Molecule Excited by High-Intensity X-Rays. Preprints2018, 2018120121. https://doi.org/10.20944/preprints201812.0121.v1
Kasprzhitskii, A.; Lazorenko, G.; Yavna, V. Method of Accounting for Higher Harmonics in the Calculation of the Electronic Structure of the States of a Linear Molecule Excited by High-Intensity X-Rays. Preprints 2018, 2018120121. https://doi.org/10.20944/preprints201812.0121.v1
Kasprzhitskii, A.; Lazorenko, G.; Yavna, V. Method of Accounting for Higher Harmonics in the Calculation of the Electronic Structure of the States of a Linear Molecule Excited by High-Intensity X-Rays. Preprints2018, 2018120121. https://doi.org/10.20944/preprints201812.0121.v1
APA Style
Kasprzhitskii, A., Lazorenko, G., & Yavna, V. (2018). Method of Accounting for Higher Harmonics in the Calculation of the Electronic Structure of the States of a Linear Molecule Excited by High-Intensity X-Rays. Preprints. https://doi.org/10.20944/preprints201812.0121.v1
Chicago/Turabian Style
Kasprzhitskii, A., Georgy Lazorenko and Victor Yavna. 2018 "Method of Accounting for Higher Harmonics in the Calculation of the Electronic Structure of the States of a Linear Molecule Excited by High-Intensity X-Rays" Preprints. https://doi.org/10.20944/preprints201812.0121.v1
Abstract
Modern development of high-intensity and high-resolution X-ray technology allows detailed studies of the multiphoton absorption and scattering of X-ray photons by deep and subvalent shells of molecular systems on a wide energy range. The interpretation of experimental data requires the improvement of computational methods for obtaining excited and ionized electron states of molecular systems with one or several vacancies. The specificity of solving these problems requires the use of molecular orbitals obtained in one-center representation. Slow convergence of one-center expansions is a significant disadvantage of this approach; it affects the accuracy of the calculation of spectroscopic quantities. We offer a method of including higher harmonics in one-center expansion of a molecular orbital with the use of wave functions of electrons of deep shells of a ligand (off-center atom of a molecule). The method allows one to take into account correctly electron density of a linear molecule near the ligand when describing vacancies created in a molecular core leading to radial relaxation of electron density. The analysis of the parameters of one-center expansion of the ligand functions depending on ligand’s charge is performed. The criteria for the inclusion of higher harmonics of one-center decomposition of the ligand functions in the molecular orbital are determined. The efficiency of the method is demonstrated by the example of diatomic molecules HF, LiF, and BF by estimating energy characteristics of their ground and ionized states.
Copyright:
This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
