Title 



Molecular terms, magnetic moments, and optical transitions of molecular ions C60(m +/)
 
Author 



 
Abstract 



Starting from a multipole expansion of intramolecular Coulomb interactions, we present configuration interaction calculations of the molecular energy terms of the hole configurations (h(u)(+))(m), m=25, of C60(m+) cations, of the electron configurations t(1u)(n), n=24, of the C60(n) anions, and of the exciton configurations (h(u)(+)t(1u)()), (h(u)(+)t(1g)()) of the neutral C60 molecule. The ground state of C60(2) is either T3(1g) or (1)A(g), depending on the energy separation between t(1g) and t(1u) levels. There are three close (similar to0.03 eV) low lying spin triplets T3(1g), (3)G(g), T3(2g) for C60(2+), and three spin quartets T4(1u), (4)G(u), T4(2u) for C60(3+), which can be subjected to the JahnTeller effect. The number of low lying nearly degenerate states is largest for m=3 holes. We have calculated the magnetic moments of the hole and electron configurations and found that they are independent of molecular orientation with respect to an external magnetic field. The coupling of spin and orbital momenta differs from the atomic case. We analyze the electronic dipolar transitions (t(1u))(2)>t(1u)t(1g) and (t(1u))(3)>(t(1u))(2)t(1g) for C60(2) and C60(3). Three optical absorption lines (T3(1g)>H3(u), T3(1u), (3)A(u)) are found for the ground level of C60(2) and only one line ((4)A(u>)(4)T(1g)) for the ground state of C60(3). We compare our results with the experimental data for C60(n) in solutions and with earlier theoretical studies. (C) 2002 American Institute of Physics.   
Language 



English
 
Source (journal) 



The journal of chemical physics.  New York, N.Y.  
Publication 



New York, N.Y. : 2002
 
ISSN 



00219606
 
Volume/pages 



117:10(2002), p. 47614776
 
ISI 



000177574400019
 
Full text (Publisher's DOI) 


  
