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University of Cambridge > Talks.cam > Theory - Chemistry Research Interest Group > Variational calculations of monoatomic endofullerenes

## Variational calculations of monoatomic endofullerenesAdd to your list(s) Download to your calendar using vCal - Kripa Panchagnula, University of Cambridge
- Wednesday 02 February 2022, 14:30-15:00
- via zoom .
If you have a question about this talk, please contact Lisa Masters. First Year PhD Report. Join Zoom meeting https://zoom.us/j/99862441719?pwd=OHc4d0hpczU4SVpEK0ppUHliUVRSUT09 Meeting ID: 998 6244 1719 Passcode: 373295 Endohedral fullerenes are an example of non-bonded complexes whose properties are dominated by strong quantum effects. Following the work of Bacanu et al., and Bacic and Mandziuk, He@C60 and Ne@C70 were studied. These systems exhibit quantisation of translational energies due to particle in a box type effects, and symmetry breaking lifting the degeneracy of energy levels. The energies, wavefunctions and spectra calculated very closely match the previously seen results.
For He@C60 the potential was assumed to be radially symmetric and constructed from R2, R4 and R6 terms. This was then used to construct the Hamiltonian matrix in the finite basis representation which was diagonalised to calculate the translational and rotational energy levels with fundamental frequencies of 217.9 cm This talk is part of the Theory - Chemistry Research Interest Group series. ## This talk is included in these lists:- All Talks (aka the CURE list)
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