Calculation of One-Electron Wave Functions and Energy Levels of N-Butane Molecule on the Basis of Slater Atomic Orbitals

Pashaev, Faig; Gasanov, Arzuman; Musaev, Musaver; Abbasov, Ibrahim

doi:10.2478/prolas-2021-0033

Abstract

It is known that the application of the group theory greatly simplifies the problems of polyatomic systems possessing to any space symmetry. The symmetry properties of such systems are their most important characteristics. In such systems, the Hamilton operator is invariant under unitary symmetry transformations and rearrangements of identical particles in the coordinate system. This allows to obtain information about the character of one-electron wave functions — molecular orbitals — the considered system, i.e. to symmetrise the original wave functions without solving the Schrödinger equation.

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Calculation of One-Electron Wave Functions and Energy Levels of N-Butane Molecule on the Basis of Slater Atomic Orbitals

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