Physical Sciences and Mathematics Commons^™

Computational Study Of The Nature Of Tetrel Bond, Yama Aman

Masters Theses

For more than a hundred years, the type of a chemical bond has been distinguished according to the relative electronegativities of chemical units at the ends of a bond. Whereas, the bond of unequally electronegative on both ends is called a polar covalent or even ionic bond or a non-polar covalent bond in case of both equal. Regardless the type of bonded elements, the whole idea for the bond was believed to be electron driven only. In the 20th century the development of the idea, that not just the electronic relation but specific elements are also able to characterize the …

Examination Of 4he Droplets And Droplets Containing Impurities At Zero Kelvin Using A Density Functional Approach, Ellen Brown

Masters Theses

Abstract

Detailed in this manuscript is a methodology to model ground state properties of ⁴He droplets at zero pressure and zero Kelvin using a density functional theory of liquid helium. The density functional approach examined here consists of two noted functionals from the literature and corresponding mean field definitions. A mean field and trial density are defined for each system and optimized to self-consistency using a matrix diagonalization technique. Initial calculations of planar slabs are performed and demonstrate reasonable agreement with experiment and with prior studies using density functional theory. Quantum properties of droplets and droplets containing atomic dopants …