Use of Coulomb-Yukawa like correlated interaction potentials of integer and noninteger indices and one-range addition theorems for Ψα-ETO in evaluation of potential of electric field produced by molecule

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Tarih

2009

Dergi Başlığı

Dergi ISSN

Cilt Başlığı

Yayıncı

Erişim Hakkı

info:eu-repo/semantics/openAccess

Özet

Using Coulomb-Yukawa like correlated interaction potentials of integer and noninteger indices the series expansion formulae in terms of multicenter overlap integrals of three complete orthonormal sets of Ψα-exponential type orbitals and linear combination coefficients of molecular orbitals are established for the potential of electrostatic field produced by the charges of molecule, where ? = 1, 0, -1, -2,.... The formulae obtained can be useful for the study of interaction between atomic--molecular systems containing any number of closed and open shells when the ??-exponential type basis functions and Coulomb-Yukawa like correlated interaction potentials are used in the Hartree-Fock-Roothaan and explicitly correlated approximations. The final results are valid for the arbitrary values of parameters of correlated interaction potentials and orbitals. As an example of application, the calculations have been performed for the potential energy of interaction between electron and molecule H2O using combined Hartree-Fock-Roothaan equations suggested by the author.

Açıklama

Anahtar Kelimeler

Ψα-exponential type orbitals, Coulomb-Yukawa like interaction potentials, Addition theorems, Hartree-Fock-Roothaan approximation

Kaynak

Bulletin of the Korean Chemical Society

WoS Q Değeri

Scopus Q Değeri

Q2

Cilt

30

Sayı

11

Künye