Date of Award
Chemistry and Biochemistry
Solvation is important in many chemical reactions since most reactions occur in solution. Recently, progress has been made using helium-4 nanodroplets as the solvent at temperatures close to absolute zero. Because helium-4 is a superfluid it solvates dissolved molecules much differently that does a conventional solvent. This opens up the possibility of performing new types of chemistry in the superfluid environment. However, the nature of the interaction of the dissolved species with the solvent remains poorly understood. The basic question to be answered in this project is: how does the quantum solvent perturb the rotational dynamics of the solute particles? In this project the dissolved molecule will initially be taken to be an HCN molecule. Its behavior as a function of the number of solvent He atoms will be studied. The approach taken is computational and employs the fixed-node quantum diffusion Monte Carlo method. A novel feature is the use of a genetic algorithm to determine the nodal structure of the rotational states of the solute molecule.
Howell, Christina Hansen, "Diffusion Monte Carlo Studies of Quantum Solvation: Finding Nodal Functions of Wavefunctions Using a Genetic Algorithm" (2010). Undergraduate Honors Capstone Projects. 52.
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