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SUMMARY:Translational Eigenstates of Noble Gas Endofullerenes - Kripa Panc
 hagnula\, University of Cambridge
DTSTART:20241016T133000Z
DTEND:20241016T143000Z
UID:TALK216532@talks.cam.ac.uk
CONTACT:Lisa Masters
DESCRIPTION:Endofullerenes (EFs) are complexes where a chemical species A\
 , is trapped within a cavity encompassed by a fullerene cage Cn\, denoted 
 A@Cn. Recent advances in the synthesis and characterisation of these speci
 es has produced a wealth of spectroscopic data.[1] These measurements unve
 il information about the nuclear energy levels of the species\, which due 
 to its entrapment\, has its translational motion quantised.[2]\n \nTheoret
 ical calculation of these nuclear energy levels is broken down into two ph
 ases. Firstly\, the potential energy surface (PES) needs to be generated. 
 However\, as these EFs are bound through non-covalent interactions\, they 
 pose challenges on the electronic structure (ES) techniques with respect t
 o achieving spectroscopic accuracy. Due to the high cost of these calculat
 ions\, the PES is usually approximated as a Lennard-Jones summation\, or i
 nterpolated from sparse data.\n \nSecondly\, once the PES has been generat
 ed\, the endohedral eigenstates can be found by diagonalising the nuclear 
 Hamiltonian matrix\, within a specified nuclear basis set. Comparison of t
 he energy gaps allows for scrutinisation of the PES and underlying ES. Acc
 ess to the wavefunction also allows for calculation of experimentally obse
 rvable properties\, alongside visualisation of the nuclear orbitals.\n \nI
 n this talk\, we investigate two noble gas endofullerenes: He@C60 and Ne@C
 70\, using a plethora of ES techniques\, with the PES interpolated using G
 aussian Process Regression. The former has been recently synthesised and c
 haracterised\,[3] proving invaluable in order to validate our choice of te
 chniques and methods.[4] We then apply these to the larger Ne@C70 which re
 quired the development of a new basis set and wavefunction classification.
 [5] Experimental data on this species is lacking\, allowing us to push the
  boundaries for theoretical predictions on EFs.\n \n[1] S. Bloodworth and 
 R. J. Whitby\, Commun. Chem.\, 2022\, 5\, 1–14.\n[2] Z. Bacic\, J. Chem.
  Phys.\, 2018\, 149\, 100901\n[3] G. R. Bacanu\, T. Jafari\, M. Aouane et 
 al.\, J. Chem. Phys.\, 2021\,155\, 144302\n[4] K. Panchagnula\, D. Graf\, 
 F. E. A. Albertani and A. J. W. Thom\, J. Chem. Phys.\, 2024\, 160\, 10430
 3\n[5] K. Panchagnula\, D. Graf\, E. R. Johnson and A. J.W. Thom\, J. Chem
 . Phys.\, 2024\, 161\, 054308
LOCATION:Unilever Lecture Theatre\, Yusuf Hamied Department of Chemistry
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