CHoyer-01
Computational Studies of Actinide Bonding
Energy
Preferred major field of study or minimum required skills
It is optimal to have experience in molecular orbital theory, calculus, and computer terminals. Inexperience with one of three skills is fine.
Scholarly significance/intellectual merit
Chemical bonds are introduced in general chemistry. However, the bonding nature of molecules containing actinide elements is still an ongoing area of research. We will computationally investigate novel bonding motifs with relevance to the nuclear fuel cycle.
Research question(s)
- What physics is needed in the Hamiltonian to accurately predict molecular properties and spectroscopies?
- How much do the 5f orbitals contribute to chemical bonding of molecules containing actinides?
Methods/techniques/instruments to be learned/utilized
You will learn computational chemistry on high-performance computers.