Application of combined open shell Hartree-Fook-Roothaan theory to molecules using symmetrical one-range addition theorems of Slater type orbitals
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Tarih
2010
Yazarlar
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Springer
Erişim Hakkı
info:eu-repo/semantics/closedAccess
Özet
We study the efficiency of symmetrical one-range addition theorems for Slater type orbitals which are used in the calculation of multicenter integrals arising in the combined open shell Hartree-Fook-Roothaan equations for molecules. As an example of application, the calculations are performed for the ground state of electronic configuration of molecules NH3 and CH2 that have the closed and open shells, respectively. The results of computer calculations for the orbital and total energies (in a.u.), and linear combination coefficients for symmetrical molecular orbitals are presented.
Açıklama
Anahtar Kelimeler
Open shells, Slater type orbitals, Unsymmetrical and symmetrical one-range addition theorems, Combined Hartree-Fock-Roothaan theory
Kaynak
Journal of Mathematical Chemistry
WoS Q Değeri
Q2
Scopus Q Değeri
Q2
Cilt
47
Sayı
1
