Abstract
If χ i (χ k ) is an exact generalized diatomic orbital (solution of Eq. (1) of text), a sequence of functions χ i (N) converging to χ i may be constructed so that matrix elements of frequently occurring operators between χ i (N) and χ k (N) may be computed without any numerical integration. Exact expectation values are given for kinetic and potential energy, dipole moment, θ2=x2+y2, and quadrupole moment 3z2−r2, for various ratios of nuclear charges Z1,Z2 and for several distances R. Special subjects discussed in terms of computed expectation values are: i) R-dependence of the contributions to total energy of HeH2+ in state 2pσ and of LiH3+ in state 3dσ ii) RZ-and λ-dependence of dipole and quadrupole moment functions in state 1sσ iii) Some properties of those generalized diatomic orbitals which approach, for R going to 0, Slater-type atomic functions.
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