http://arxiv.org/abs/2305.02331
The apolar fullerenes C60 and C70 are not accessible for radio astronomy. Upon ionization static Jahn-Teller effects occur in C70+ that distort the D5h neutral symmetry to Cs. This point group is polar thus ionization induces a permanent electric dipole moment in C70. The goal of the present calculations is to compute the equilibrium geometry and dipole moment of the C70+ cation by various DFT methods and to simulate microwave spectra. Using quantum chemistry rotational constants, Cartesian dipole moment components and the resultant dipole, as well as Jahn-Teller stabilization energies and HOMO-LUMO gaps were obtained. Microwave rotational spectrum simulations for the slightly asymmetric top ion were carried out for gas phase temperatures 2.73 K and 10 K. These spectra may serve as starting point for laboratory microwave measurements and as screening guide in radio astronomical searches. In addition it was found that the static Jahn-Teller effect in C70+ is the consequence of the mixing of the two highest ground state occupied orbitals, thus it is a pseudo Jahn-Teller effect.
L. Nemes
Fri, 5 May 23
35/67
Comments: 15 pages, 8 figures, to be published in Monthly Notices of the Royal Astronomical Society, Oxford, UK