Physical and chemical aspects of the study of clusters, nanostructures and nanomaterials
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Measures of the basis efficiency in the internal rotation problem

A.N. Belov1, V.V. Turovtsev2, Yu.D. Orlov1

1 Tver State University
2 Tver State Medical University

DOI: 10.26456/pcascnn/2020.12.338

Original article

Abstract: Definition of the variational limit for the Schrodinger torsion equation solution was considered. Energies of levels and transitions at the variational limits were calculated for different basis sets. With many modeling potentials it was shown that the quantity of reliable calculated levels linearly depends on the number of the basis functions. This number (the number of the maximum reliable state) was recommended as a measure of the basis efficiency. The slope of the straight line for the planar wave basis dependence is approximately equal to 1,03.

Keywords: internal rotation, Schrodinger torsion equation, basis function, basis efficiency, planar waves

  • Alexander N. Belov – instructor of the General Physics Department Tver State University
  • Vladimir V. Turovtsev – Dr. Sc., Docent of the Physics, Mathematics and Medical Informatics Department Tver State Medical University
  • Yurij D. Orlov – Dr. Sc., Full Professor, Head of the General Physics Department Tver State University

Reference:

Belov, A.N. Measures of the basis efficiency in the internal rotation problem / A.N. Belov, V.V. Turovtsev, Yu.D. Orlov // Physical and chemical aspects of the study of clusters, nanostructures and nanomaterials. – Tver: TSU, 2020. — I. 12. — P. 338-347. DOI: 10.26456/pcascnn/2020.12.338. (In Russian).

Full article (in Russian): download PDF file