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

ψ^((α)) function, expansion theorem, overlap-like quantum similarity integral, exponential type function

References

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Details

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

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

AMA

1.Şahin E. Calculation of One- and Two-Center Overlap Like Quantum Similarity Integrals over ψ^((α)) Exponential Type Functions. CSJ. 2022;43(4):721-725. doi:10.17776/csj.1136963

Chicago

Şahin, Ercan. 2022. “Calculation of One- and Two-Center Overlap Like Quantum Similarity Integrals over ψ^((α)) Exponential Type Functions”. Cumhuriyet Science Journal 43 (4): 721-25. https://doi.org/10.17776/csj.1136963.

EndNote

Şahin E (December 1, 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.

IEEE

[1]E. Şahin, “Calculation of One- and Two-Center Overlap Like Quantum Similarity Integrals over ψ^((α)) Exponential Type Functions”, CSJ, vol. 43, no. 4, pp. 721–725, Dec. 2022, doi: 10.17776/csj.1136963.

ISNAD

Şahin, Ercan. “Calculation of One- and Two-Center Overlap Like Quantum Similarity Integrals over ψ^((α)) Exponential Type Functions”. Cumhuriyet Science Journal 43/4 (December 1, 2022): 721-725. https://doi.org/10.17776/csj.1136963.

JAMA

1.Şahin E. Calculation of One- and Two-Center Overlap Like Quantum Similarity Integrals over ψ^((α)) Exponential Type Functions. CSJ. 2022;43:721–725.

MLA

Şahin, Ercan. “Calculation of One- and Two-Center Overlap Like Quantum Similarity Integrals over ψ^((α)) Exponential Type Functions”. Cumhuriyet Science Journal, vol. 43, no. 4, Dec. 2022, pp. 721-5, doi:10.17776/csj.1136963.

Vancouver

1.Ercan Şahin. Calculation of One- and Two-Center Overlap Like Quantum Similarity Integrals over ψ^((α)) Exponential Type Functions. CSJ. 2022 Dec. 1;43(4):721-5. doi:10.17776/csj.1136963

As of 2026, Cumhuriyet Science Journal will be published in six issues per year, released in February, April, June, August, October, and December

Abstract

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

Abstract

Keywords

References

Details

Primary Language

Subjects

Journal Section

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Publication Date

Submission Date

Acceptance Date

Published in Issue

DOI

IZ

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