Evaluation of potential of electric field produced by molecule using symmetrical one-range addition theorems for Coulomb-Yukawa like correlated interaction potentials of integer and noninteger indices |
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Authors: | I I Guseinov |
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Institution: | 1.Department of Physics, Faculty of Arts and Sciences,Onsekiz Mart University,?anakkale,Turkey |
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Abstract: | Using symmetrical one-range addition theorems the series expansion formulae in terms of multicenter charge density expansion
coefficients for noninteger n Slater type orbitals (STO), parameters of Coulomb-Yukawa like correlated interaction potentials (CIP) of noninteger indices
and linear combination coefficients of molecular orbitals are established for the potential of electrostatic field produced
by the charges of molecule. The final results are useful for the study of interaction between atomic-molecular systems containing
any number of closed and open shells when the Hartree–Fock–Roothaan (HFR) approximation and the explicitly correlated methods
based upon the use of STO as basis functions and Coulomb–Yukawa like CIP are employed. As an example of application, the calculations
have been performed for the Coulomb interaction potential produced by the ground state of CH
2 molecule (1a12 2a12 1b12 3a11 1b11,3B1 ){(1a_1^2 2a_1^2 1b_1^2 3a_1^1 1b_1^1,^3B_1 )}. |
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