The rotational angular momentum (spin) dependence of the binary scattering amplitude operator is investigated for elastic collisions of homonuclear diatomic molecules with monatomie and diatomic particles. Starting point is a formal expansion of the jT-matrix (and consequently of the scattering amplitude) with respect to the nonsphericity parameter e which essentially measures the ratio of the ...

FOR ATOMS AND HOMONUCLEAR DIATOMIC MOLECULES, IT IS ARGUED THAT THE ELECTRONIC ENERGIES HAVE THE FORMS [FORMULA: see text] and [Formula: see text] [Formula: see text], respectively,where Z is the atomic number, N is the number of electrons, and R is the internuclear distance. By using the Lieb-Simon theorem that the Thomas-Fermi theory is exact in the limit of large atomic number and the Teller...

The theory of generalized charges is an asymptotic approximation quantum mechanics for interatomic forces. It based on the model multicomponent electron gas, which extends Thomas–Fermi inhomogeneous gas to pair electronic states. present research takes in consideration participation field bonds. Herein, definition (GC) by means overlap integral wave functions valence electrons given, and proper...

Nowadays, Fourier transform infrared (FT-IR) spectrometry (both extractive and open-path techniques) is widely used for the detection of air pollutants because the method is fast, reliable, and nondestructive. It is capable of detecting simultaneously all compounds except non-infrared active homonuclear diatomic molecules. Molecular chlorine gas has many anthropogenic sources, including water t...

It is a difficult task to obtain “twin atoms”, i.e. pairs of massive particles such that one can perform experiments in the same fashion that is routinely done with “twin photons”. One possible route to obtain such pairs is by dissociating homonuclear diatomic molecules. We address this possibility by investigating the production of metastable H(2s) atoms coming from the dissociation of cold H2...

We observe long-range homonuclear diatomic nD Rydberg molecules photoassociated out of an ultracold gas of Rb87 atoms for 34≤n≤40. The measured ground-state binding energies of Rb87(nD+5S1/2) molecular states are larger than those of their Rb87(nS+5S1/2) counterparts, which shows the dependence of the molecular bond on the angular momentum of the Rydberg atom. We exhibit the transition of Rb87(...

An efficient and accurate analytic gradient method is presented for Hartree-Fock and density functional calculations using multiresolution analysis in multiwavelet bases. The derivative is efficiently computed as an inner product between compressed forms of the density and the differentiated nuclear potential through the Hellmann-Feynman theorem. A smoothed nuclear potential is directly differe...