Calculation of One- and Two-Center Overlap Like Quantum Similarity Integrals over ψ^((α)) Exponential Type Functions

Ercan Şahin

doi:10.17776/csj.1136963

EN

Calculation of One- and Two-Center Overlap Like Quantum Similarity Integrals over ψ^((α)) Exponential Type Functions

Abstract

One- and two-center overlap like quantum similarity integrals over ψ^((α)) functions are evaluated using the one-center expansion method. These integrals are expressed through expansion coefficients and usual two-center overlap integrals. The expressions derived in this work have no restrictions for the values of orbital parameters, quantum numbers and internuclear distances. Since these integrals of ψ^((α)) functions are calculated for the first time, the comparison is made with literature values obtained from Slater type functions. The computation results are in good agreement with literature values. The algorithm presented in this study could be useful when exponential type functions are employed in quantum similarity measures of atomic and molecular systems.

Keywords

References

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Primary Language

English

Subjects

Classical Physics (Other)

Journal Section

Research Article

Authors

Ercan Şahin ^*
0000-0002-4588-1257
Türkiye

Publication Date

December 27, 2022

Submission Date

June 28, 2022

Acceptance Date

October 17, 2022

Published in Issue

Year 2022 Volume: 43 Number: 4

DOI

https://doi.org/10.17776/csj.1136963

IZ

https://izlik.org/JA77GM49EH

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APA

Şahin, E. (2022). Calculation of One- and Two-Center Overlap Like Quantum Similarity Integrals over ψ^((α)) Exponential Type Functions. Cumhuriyet Science Journal, 43(4), 721-725. https://doi.org/10.17776/csj.1136963

Öz

Calculation of One- and Two-Center Overlap Like Quantum Similarity Integrals over ψ^((α)) Exponential Type Functions

Abstract

Keywords

References

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Primary Language

Subjects

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Publication Date

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Acceptance Date

Published in Issue

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