Now showing items 1-4 of 4
Calculation of two-center overlap integral in molecular coordinate system over Slater type orbital using Lowdin alpha-radial and Guseinov rotation-angular functions
By use of Lowdin and Guseinov relations for the radial and angular part of two-center overlap integrals, respectively, the computer calculations of overlap integrals over Slater type orbitals (STOs) in molecular coordinate ...
Evaluation of the auxiliary function G(-ns)(q) using basic overlap integrals over Slater type orbitals
This paper presents a computationally efficient formula in terms of basic overlap integrals over Slater type orbitals (STOs) for the evaluation of auxiliary function G(-ns)(q) which plays a central role in calculations of ...
Accurate evaluation of overlap integrals of Slater type orbitals with noninteger principal quantum numbers using complete orthonormal sets of psi(alpha)-exponential type orbitals
In this paper, by the use of complete orthonormal sets of psi(alpha) exponential-type orbitals (Psi(alpha)-ETOs, alpha = 1, 0, -1,-2,...), the series expansion formulas in line-up coordinate systems are established for the ...
Exact analytical expressions and numerical analysis of two-center Franck-Condon factors and matrix elements over displaced harmonic oscillator wave functions
(Elsevier Science Bv, 2006)
A detailed study is undertaken, using various techniques, in deriving analytical formula of Franck-Condon overlap integrals and matrix elements of various functions of power (x(l)), exponential (exp(-2cx)) and Gaussian ...