Calculation of arbitrary overlap integrals over type orbitals using basic overlap integrals

[ X ]

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

Künye