Murray Geller

Two‐Center Integrals over Solid Spherical Harmonics

One‐electron, two‐center integrals (and the corresponding one‐center case) are evaluated for integrals of the type ∫ [N,L,M]arbN′PL′|M′|(cosθb)rbL′+1{cos|M′|φbsin|M′|φb}dτ arising in electromagnetic interactions. The Fourier convolution theorem method is employed and specific results are obtained for N′=0 and N′=2 in terms of an F function and recursion formulas. All cases up to L′=3 are evaluated in terms of the F functions and in terms of elementary functions.

Zero‐Field Splitting, One‐ and Two‐Center Coulomb‐Type Integrals

One‐ and two‐center Coulomb‐type integrals of the form ∫ [N,L,M]a1O1,2[N′,L′,M′]b2dτ1dτ2, where O1 and O2 are the two‐particle operators ½r12—5(3z122—r122) and 3r12—5(x122—y12 2), respectively, needed in the evaluation of zero‐field splitting, are evaluated in closed analytical form.

Many‐Electron‐Theory ab Initio Calculation for the Be Atom

The details and results of an ab initio calculation of the energy of the Be atom using the Sinanoglu many‐electron theory are presented. Comparisons are made with earlier calculations on the Be atom by this technique and by other techniques. Finally, the pitfalls and shortcomings of the many‐electron theory on extension to larger systems are discussed.

LCAO–MO–SCF Calculations Using Gaussian Basis Functions. III. Determination of Geometry by SCF Calculations, CF2

Results are presented of an LCAO–MO–SCF investigation of the geometry of the CF2 molecule. It is shown that a well‐chosen 582p Gaussian set is sufficient to determine reliably the geometry of triatomic molecules. A Walsh‐type orbital diagram is given which shows a number of features which differ from the predictions of Walsh. The bonding in CF2 is discussed in terms of the Walsh diagram and the population analysis results of a calculation using a more extensive 985p basis set.

Atomic Integrals with the Magnetic Dipole—Dipole Operator

Atomic integral obtained with magnetic dipole- dipole operator in form of finite sum of integrals over hypergeometric functions

High-l Rydberg Lines of Fe I in the ATMOS Spectra: 4f-5g, 5g-6h…

We have identified the Fe I 4f-5g lines at 4 μm in the ATMOS solar spectra. Using the polarization model as previously applied to silicon, we predict and identify the 5g-6h lines at 7 μm. Additional absorption features at 2.5 and 12 μm are also shown to be due to high-l Rydberg transitions in Fe I.