Abstract
It is proposed to use the integral Hellmann-Feynman theorem for the quality control and refinement of atomic and molecular wave functions. Its validity is verified for variational wave functions of the positronium ion e+e−e−, the negative ion of the hydrogen atom p∞+e−e− (H−), and mesomolecules μ−π+π+ and μ−p+p+. The relative violation of this theorem (10−2) is six orders of magnitude larger than the error of the energy calculation (10−8), which demonstrates its high sensitivity to the quality of wave functions. A way of refining wave functions on the basis of combination of the integral Hellmann-Feynman theorem for exactly solvable model and real atomic-molecular systems is proposed. A rule for verification of the mutual consistency of the wave functions of any three quantum-mechanical systems is formulated.
Published Version
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