Calculation of arbitrary overlap integrals over type orbitals using basic overlap integrals
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Tarih
2000
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Huazhong Univ Sci Tech Press
Erişim Hakkı
info:eu-repo/semantics/closedAccess
Özet
The recurrence relations are presented for the calculation of basic overlap integrals, by making use of which other overlap integrals are calculated analytically. These recurrence relations are especially useful for the calculation of any overlap integral for large quantum numbers. For the arbitrary values of screening constants of atomic orbitals and internuclear distances an accuracy of the computer results is satisfactory for the values of principal quantum numbers of Slater functions up to 50.
Açıklama
Anahtar Kelimeler
overlap integrals, Slater-type orbitals
Kaynak
Communications in Theoretical Physics
WoS Q Değeri
Q4
Scopus Q Değeri
Q1
Cilt
33
Sayı
2











