Rovibrational bound states of neon trimer

What is it about?

This work presents the first and only comprehensive calculation of all of the bound states of neon trimer. Rotation and vibration coupling is treated exactly, and all energy levels are computed with no approximations to extremely high precision. Such calculations for rare gas clusters such as neon trimer are extremely difficult, owing to the large masses and large interaction distances involved.

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Why is it important?

Rare gas clusters serve as a prototype for understanding solvation, and exotic phases of matter that only exist on the nanoscale. Accurate quantum understanding of such systems is extremely important. The methods used here not only make such calculations possible, but also "automate" them across massively parallel computers, for the first time. These codes can be used for many other molecular systems, also.