Abstract
Özet: Bu çalışmada Slater-tipi dalga fonksiyonları üzerinden çok-merkezli moleküler integrallerin hesaplanmasında gerekli olan dönme matrisleri, matris formunda bir algoritma kullanılarak hesaplanmıştır. Hesaplama sonuçları dönme matrislerini içeren analitik ifade kullanılarak test edilmiş ve sonuçların duyarlı olduğu görülmüştür.
References
- Arfken GB, Weber HJ, Harris FE (2011). Mathematical methods for physicists: A comprehensive guide, Academic press. Fock
- V (1930). Näherungsmethode zur lösung des quantenmechanischen
- mehrkörperproblems, Zeitschrift für Physik 61(1-2), 126–148.
- Nechaev VV (1994). Calculation of rotation matrices for real spherical harmonics, Journal of Structural Chemistry 35(1), 115–117.
- Roothaan CCJ (1951). New developments in molecular orbital theory, Reviews of Modern Physics 69.
- Roothaan CCJ (1960). Self-consistent field theory for open shells of electronic systems, Reviews of Modern Physics 32(2), 179.
- Weniger EJ, Steinborn EO (1982). Programs for the coupling of spherical harmonics, Computer Physics Communications 25(2), 149–157.
Abstract
In this study, rotation matrices used in the evaluation of multicenter molecular integrals over Slater-type orbitals have been calculated by using an algorithm in the matrice form. Results have been tested by using an analytical expression containing rotation matrices and it have seen that results are in a good agreement with each other.
References
- Arfken GB, Weber HJ, Harris FE (2011). Mathematical methods for physicists: A comprehensive guide, Academic press. Fock
- V (1930). Näherungsmethode zur lösung des quantenmechanischen
- mehrkörperproblems, Zeitschrift für Physik 61(1-2), 126–148.
- Nechaev VV (1994). Calculation of rotation matrices for real spherical harmonics, Journal of Structural Chemistry 35(1), 115–117.
- Roothaan CCJ (1951). New developments in molecular orbital theory, Reviews of Modern Physics 69.
- Roothaan CCJ (1960). Self-consistent field theory for open shells of electronic systems, Reviews of Modern Physics 32(2), 179.
- Weniger EJ, Steinborn EO (1982). Programs for the coupling of spherical harmonics, Computer Physics Communications 25(2), 149–157.
Details
| Other ID | JA57YC85VS |
|---|---|
| Journal Section | Research Articles |
| Authors | |
| Publication Date | June 1, 2016 |
| Submission Date | June 1, 2016 |
| Published in Issue | Year 2016 Volume: 42 Issue: 1 |
Cite
Journal Owner: On behalf of Selçuk University Faculty of Science, Rector Prof. Dr. Metin AKSOY
Selcuk University Journal of Science Faculty accepts articles in Turkish and English with original results in basic sciences and other applied sciences. The journal may also include compilations containing current innovations.
It was first published in 1981 as "S.Ü. Fen-Edebiyat Fakültesi Dergisi" and was published under this name until 1984 (Number 1-4).
In 1984, its name was changed to "S.Ü. Fen-Edeb. Fak. Fen Dergisi" and it was published under this name as of the 5th issue.
When the Faculty of Letters and Sciences was separated into the Faculty of Science and the Faculty of Letters with the decision of the Council of Ministers numbered 2008/4344 published in the Official Gazette dated 3 December 2008 and numbered 27073, it has been published as "Selcuk University Journal of Science Faculty" since 2009.
It has been scanned in DergiPark since 2016.
Selcuk University Journal of Science Faculty is licensed under a Creative Commons Attribution-NonCommercial 4.0 International (CC BY-NC 4.0) License.