Computational Modeling of the Quantum Dynamics of HCN-4-He Clusters

Ryan Carlsen

Document Type

Presentation

Journal/Book Title/Conference

USU Student Showcase

Publication Date

4-2014

Faculty Mentor

David Farrelly

Abstract

Small molecular clusters of Helium-4 HCN have been studied using computational basis set methods, with the energies of both the ground and first excited states being calculated. The number of matrix elements allowing the energy of the states to converge was determined. All calculations following were performed at the optimal level. The clusters studied contained a single HCN molecule with 1-4 solvating 4-He atoms. The 4-He atoms were confined to a ring surrounding the central HCN molecule. The ring had a fixed radius, but the position of the 4-He atoms around the ring was allowed to vary to allow the energy to minimize. The effect of the number of helium atoms on the energy of the system is studied to search for emergent microscopic superfluidity, a property which has been observed in similar systems. The HCN-He interaction potentials are varied systematically and the effect on the energy of the system was recorded. The rotational constant of HCN was also varied systematically with the effect on the energy also recorded. The trends in the energy of the system with the variation of the parameters are investigated in order to better reveal the underlying quantum mechanics of the system.

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