Analytical treatments for magnetic multipole moment integrals

Yukcu S. A., YÜKÇÜ N., Öztekin E.

CHEMICAL PHYSICS LETTERS, vol.771, 2021 (SCI-Expanded) identifier identifier

  • Publication Type: Article / Article
  • Volume: 771
  • Publication Date: 2021
  • Doi Number: 10.1016/j.cplett.2021.138466
  • Journal Name: CHEMICAL PHYSICS LETTERS
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus, Academic Search Premier, Chemical Abstracts Core, INSPEC
  • Keywords: Magnetic multipole moments, Molecular integrals, Slater type orbitals, Fourier transform method, Ladder operators, FOURIER-TRANSFORM, HYPERSPHERICAL HARMONICS, ASYMPTOTIC-BEHAVIOR, ORBITALS, OVERLAP
  • Ondokuz Mayıs University Affiliated: Yes

Abstract

This work presents a new method for the analytical evaluation of magnetic multipole moment integrals (MMMIs) using Slater type orbitals (STOs), the Fourier transform method and some translation equations. These integrals are one type of the molecular integrals and their solutions are important for better understanding of properties of molecular structure. In this work, magnetic multipole moment operators are translated to another atomic center and the x-, y-, and z- components of MMMIs are obtained in terms of overlap integrals. Moreover, by using ladder operators, the matrix representations and commutation relations of magnetic dipole moment operators have been obtained successfully.