One-range addition theorems for derivatives of integer and noninteger u Coulomb–Yukawa type central and noncentral potentials and their application to multicenter integrals of integer and noninteger n Slater orbitals

2005 ◽  
Vol 757 (1-3) ◽  
pp. 165-169 ◽  
Author(s):  
I.I. Guseinov
Keyword(s):  
Addition Theorems ◽  
Multicenter Integrals ◽  
Slater Orbitals ◽  
Derivatives Of ◽  
Central And Noncentral Potentials

scholarly journals Derivatives of addition theorems for Legendre functions

1995 ◽  
Vol 37 (2) ◽  
pp. 212-234 ◽  
Author(s):  
D.E. Winch ◽  
P.H. Roberts
Keyword(s):  
Spherical Harmonics ◽  
Chebyshev Polynomials ◽  
Legendre Polynomials ◽  
Addition Theorem ◽  
Legendre Functions ◽  
Addition Theorems ◽  
Associated Legendre Functions ◽  
Tensor Spherical Harmonics ◽  
Derivatives Of

AbstractDifferentiation of the well-known addition theorem for Legendre polynomials produces results for sums over order m of products of various derivatives of associated Legendre functions. The same method is applied to the corresponding addition theorems for vector and tensor spherical harmonics. Results are also given for Chebyshev polynomials of the second kind, corresponding to ‘spin-weighted’ associated Legendre functions, as used in studies of distributions of rotations.

EVALUATION OF ONE- AND TWO-ELECTRON MULTICENTER INTEGRALS OF YUKAWA-LIKE SCREENED CENTRAL AND NONCENTRAL INTERACTION POTENTIALS OVER SLATER ORBITALS USING ADDITION THEOREMS

2005 ◽  
Vol 16 (06) ◽  
pp. 837-842 ◽  
Author(s):  
I. I. GUSEINOV ◽  
B. A. MAMEDOV
Keyword(s):  
Numerical Stability ◽  
Slater Type Orbitals ◽  
Overlap Integrals ◽  
Slater Type ◽  
Interaction Potentials ◽  
Multicenter Integrals ◽  
Expansion Formulae ◽  
Slater Orbitals ◽  
Exponential Type Orbitals ◽  
The One

By the use of complete orthonormal sets of Ψα-exponential type orbitals (Ψα-ETOs, where α =1, 0, -1, -2, …), the series expansion formulae are established for the one- and two-electron multicenter integrals of arbitrary Yukawa-like screened central and noncentral interaction potentials (YSCPs and YSNCPs) in terms of two- and three-center overlap integrals of three Slater type orbitals (STOs). The convergence of the series is tested by the concrete cases of parameters. The formulae given in this study for the evaluation of one- and two-electron multicenter integrals of YSCPs and YSNCPs show good rate of convergence and numerical stability.

scholarly journals The Spherical Tensor Gradient Operator

2005 ◽  
Vol 70 (8) ◽  
pp. 1225-1271 ◽  
Author(s):  
Ernst Joachim Weniger
Keyword(s):  
Fourier Transformation ◽  
Bessel Functions ◽  
Delta Function ◽  
Scalar Function ◽  
Addition Theorem ◽  
Generalized Functions ◽  
Addition Theorems ◽  
Gradient Operator ◽  
Multicenter Integrals ◽  
Gaussian Functions

The spherical tensor gradient operator Ylm(∇), which is obtained by replacing the Cartesian components of r by the Cartesian components of ∇ in the regular solid harmonic Ylm(r), is an irreducible spherical tensor of rank l. Accordingly, its application to a scalar function produces an irreducible spherical tensor of rank l. Thus, it is in principle sufficient to consider only multicenter integrals of scalar functions: Higher angular momentum states can be generated by differentiation with respect to the nuclear coordinates. Many of the properties of Ylm(∇) can be understood easily with the help of an old theorem on differentiation by Hobson [Proc. Math. London Soc. 24, 54 (1892)]. It follows from Hobson's theorem that some scalar functions of considerable relevance as for example the Coulomb potential, Gaussian functions, or reduced Bessel functions produce particularly compact results if Ylm(∇) is applied to them. Fourier transformation is very helpful in understanding the properties of Ylm(∇) since it produces Ylm(-ip). It is also possible to apply Ylm(∇) to generalized functions, yielding for instance the spherical delta function δlm(r). The differential operator Ylm(∇) can also be used for the derivation of pointwise convergent addition theorems. The feasibility of this approach is demonstrated by deriving the addition theorem of rvYlm(r) with v ∈ πR.

Sign in / Sign up

Export Citation Format

Share Document