Gerçek Küresel Harmonikler İçin Dönme Matrislerinin Hesaplanması

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.

Keywords

• Anahtar kelimeler: Dönme matrisleri, Gerçek küresel harmonikler

Calculation of Rotation Matrices for Real Spherical Harmonics

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.

Keywords

• Rotation matrices, Real spherical harmonics

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