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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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  • 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
  • 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
저자명
Guseinov. I.I.
간행물명
Bulletin of the Korean Chemical Society
권/호정보
2009년|30권 11호|pp.2617-2620 (4 pages)
발행정보
대한화학회
파일정보
정기간행물|ENG|
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이 논문은 한국과학기술정보연구원과 논문 연계를 통해 무료로 제공되는 원문입니다.
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기타언어초록

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 ${psi}^{alpha}$?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 $alpha$ = 1, 0, ?1, ?2,${cdots}$. 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 ${psi}^{alpha}$?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 $H_2O$ using combined Hartree-Fock-Roothaan equations suggested by the author.