Now showing items 1-5 of 5
Quantum mechanical investigation on the vibrational relaxation of HF in collisions with H atoms
We investigate the vibrational relaxation of HF(v=2-5) in collisions with H atoms by means of fully-quantum reactive scattering calculations. Our calculations are based on the global ab initio potential energy surface of ...
ORBITAL-FREE DENSITY FUNCTIONAL THEORY OF ATOMS, MOLECULES, AND SOLIDS
Density functional (DF) theory has proved to be a powerful way to determine the ground state energy of atoms, molecules, and extended systems. An important part of the theory requires one to determine the kinetic energy ...
Collisional Quenching Dynamics and Reactivity of Highly Vibrationally Excited Molecules
Highly excited molecules are of great importance in many areas of chemistry including photochemistry. The dynamics of highly excited molecules are affected by the intermolecular and intramolecular energy flow between many ...
The role of the F spin-orbit excited state in the F+H2 and F+HD reactions
In this dissertation we study the role of the F spin-orbit excited state (F*) in the F+H2 and F+HD reactions using quantum mechanical calculations. The calculations involve multiple potential energy surfaces (the ...
Ferrocene-based molecular electronics and nanomanufacturing of Pd nanowires.
Two test structures were tried out for molecular junction formation and subsequent I-V characteristics measurements. One is formed by insertion of certain dithiol molecules into an alkanethiol self-assembled monolayer ...