<abstract xmlns="http://www.w3.org/1999/xhtml">

<p>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.</p>
</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.

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

Azerbaijan State Oil and Industry University

Proceedings of the Latvian Academy of Sciences. Section B. Natural, Exact, and Applied Sciences.

This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License.

It is known that the application of the group theory greatly simplifies the problems of polyatomic systems possessing to any space symmetry. The symmetry...

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

Publié en ligne: 22 juil. 2021

Pages: 229 - 233

Reçu: 06 août 2019

Accepté: 23 avr. 2021

DOI: https://doi.org/10.2478/prolas-2021-0033

Mots clés
group theory, matrix elements, molecular orbitals, orbital energies, exponential type function

© 2020 Faig Pashaev et al., published by Sciendo

This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License.

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

Publié en ligne: 22 juil. 2021

Pages: 229 - 233

Reçu: 06 août 2019

Accepté: 23 avr. 2021

DOI: https://doi.org/10.2478/prolas-2021-0033

Mots clésgroup theory, matrix elements, molecular orbitals, orbital energies, exponential type function

© 2020 Faig Pashaev et al., published by Sciendo

This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License.

Mots clés
group theory, matrix elements, molecular orbitals, orbital energies, exponential type function