Calculations of two-center one-electron integrals
Yükleniyor...
Dosyalar
Tarih
2005
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Erişim Hakkı
info:eu-repo/semantics/openAccess
Özet
İki-merkez kinetik ve potansiyel enerji integralleri overlap integralleri ve incomplete gamma fonksiyonları cinsinden tanımlandı. Baz fonksiyonlarıyla aynı merkezde olmayan potansiyel enerji operartörü V{(C)} için yeni bir analitik ifade elde edildi. Bu integrallerin kesaplanmasında rikörsif bağıntılar ve genelleştirilmiş binom katsayıları kullanıldı. Sonuçlarımız literatürdeki sonuçlarla uyumludur.
Two-center kinetic energy and nuclear attraction integrals are defined in terms of overlap integrals and incomplete gamma functions. A new analytical expression is obtained for nuclear attraction integral V{(C)} where the nuclear attraction operator is not located at the same center with the basis functions. The recursive relations and generalized binomial coefficients are used for the evaluation of these integrals. Computer results are in good agreements with values given in the literature.
Two-center kinetic energy and nuclear attraction integrals are defined in terms of overlap integrals and incomplete gamma functions. A new analytical expression is obtained for nuclear attraction integral V{(C)} where the nuclear attraction operator is not located at the same center with the basis functions. The recursive relations and generalized binomial coefficients are used for the evaluation of these integrals. Computer results are in good agreements with values given in the literature.
Açıklama
Anahtar Kelimeler
Astronomi ve Astrofizik, slater-type orbitals.
Kaynak
Communications Faculty of Sciences University of Ankara Series A2-A3: Physical Sciences and Engineering
WoS Q Değeri
Scopus Q Değeri
Cilt
49
Sayı
1
Künye
Yakar Y., Sezer M.Ö., Çakır B., Yüksel H. (2005). Calculations of two-center one-electron integrals. Communications Faculty of Sciences University of Ankara Series A2-A3: Physical Sciences and Engineering, 49(1), 1-7.
