OF THE DISSERTATION New Results for Positron Scattering from Noble Gas Atoms and Diatomic Molecules

In order to represent the potential energy function over the whole range of R, many potentialenergy functions have been proposed. In the present paper, we employ many potential energyfunctions, to use Numerov method for solving the nuclear Schrödinger equation for the IFmolecule, as an example of a heteronuclear diatomic molecules. Then we determine thespectroscopic constants eω , e e x ω , e B...

In the work for this thesis, a split-mirror-setup was designed and build, which was used to split the XUV laser-pulse of FELs (Free Electron Laser) into two identical pulses from which one can be delayed. With this setup the laser pulses of FLASH, Hamburg and SCSS, Harima(Japan) where characterized temporally, to determine the temporal pulsestructure for subsequent experiments. The intermolecul...

We use the variance minimization method to determine accurate wave functions for first-row homonuclear diatomic molecules. The form of the wave function is a product of a sum of determinants and a generalized Jastrow factor. One of the important features of the calculation is that we are including low-lying determinants corresponding to single and double excitations from the Hartree–Fock config...

In this study, we have developed a method to create Co6Se8 superatoms in which we program the metal-ligand bonds. We exclusively form the Co6Se8 core under simple reaction conditions with a facile separation of products that contain differential substitution of the core. The combination of Co2(CO)8 and PR3 with excess Se gives the differentially and directionally substituted superatoms, Co6Se8(...

We present a systematic understanding of the rotational structure of a long-range (vibrationally highly-excited) diatomic molecule. For example, we show that depending on a quantum defect, the leastbound vibrational state of a diatomic molecule with −Cn/r (n > 2) asymptotic interaction can have only 1, 2, and up to a maximum of n − 2 rotational levels. A classification scheme of diatomic molecu...

The multiconfiguration valence-bond method (VB) is applied to diatomic molecules using the Hartree-Fock (HF) atomic basis set. The hyperfine constant, Fermi contact term, is computed as a function of the interatomic separation for the X2∏ ground state of 17OH and X1∑ ground state of 107AgH+ molecules. This study leads to a number of conclusions about the influence of correlation and polarizatio...