Physics – Mathematical Physics
Scientific paper
2011-08-03
Physics
Mathematical Physics
12 pages
Scientific paper
Three-center nuclear attraction integrals with Slater type orbitals (STOs) appearing in the Hartree-Fock-Roothaan (HFR) equations for molecules are evaluated using one-range addition theorems of STOs obtained from the use of complete orthonormal sets of -exponential type orbitals (-ETOs), where . These integrals are investigated for the determination of the best with respect to the convergence and accuracy of series expansion relations. It is shown that the best values are obtained for . The convergence of three-center nuclear attraction integrals with respect to the indices for is presented. The final results are expressed through the overlap integrals of STOs containing . The hermitian properties of three-center nuclear attraction integrals are also investigated. The algorithm described in this work is valid for the arbitrary values of, and quantum numbers, screening constants and location of orbitals. The convergence and accuracy of series are tested by calculating concrete cases. It should be noted that the theory of three-center nuclear attraction integrals presented in this work is the extension of method described in our previous paper for to the case of (I.I. Guseinov, N. Seckin Gorgun and N. Zaim, Chin. Phys. B 19 (2010) 043101-1-043101-5).
Goorgun Nursen Seckin
Guseinov Israfil I.
Zaim Nimet
No associations
LandOfFree
New development in evaluation of three-center nuclear attraction integrals over Slater type orbitals does not yet have a rating. At this time, there are no reviews or comments for this scientific paper.
If you have personal experience with New development in evaluation of three-center nuclear attraction integrals over Slater type orbitals, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and New development in evaluation of three-center nuclear attraction integrals over Slater type orbitals will most certainly appreciate the feedback.
Profile ID: LFWR-SCP-O-664654