Delocalization of charge in excited states of Krn+ clusters

Calculations were performed for equilibrium geometries of stable and metastable isomers, the DIM+SO+ID-ID model of Ref. [1] was employed. .

Colours of atoms correspond to the mean charges they carry:

0.0 e - 0.125 e - 0.25 e - 0.375 e - 0.5 e

Kr3+

isomer 1 ground state 5th excited 1st excited 6th excited 2nd excited 7th excited 3rd excited 8th excited 4th excited

isomer 2 ground state 5th excited 1st excited 6th excited 2nd excited 7th excited 3rd excited 8th excited 4th excited

back to top

Kr4+

isomer 1 ground state 6th excited 1st excited 7th excited 2nd excited 8th excited 3rd excited 9th excited 4th excited 10th excited 5th excited 11th excited

isomer 2 ground state 6th excited 1st excited 7th excited 2nd excited 8th excited 3rd excited 9th excited 4th excited 10th excited 5th excited 11th excited

isomer 3
ground state		6th excited
1st excited		7th excited
2nd excited		8th excited
3rd excited		9th excited
4th excited		10th excited
5th excited		11th excited

back to top

Kr5+

isomer 1 ground state 8th excited 1st excited 9th excited 2nd excited 10th excited 3rd excited 11th excited 4th excited 12th excited 5th excited 13th excited 6th excited 14th excited 7th excited

isomer 3 ground state 8th excited 1st excited 9th excited 2nd excited 10th excited 3rd excited 11th excited 4th excited 12th excited 5th excited 13th excited 6th excited 14th excited 7th excited

isomer 5
ground state		8th excited
1st excited		9th excited
2nd excited		10th excited
3rd excited		11th excited
4th excited		12th excited
5th excited		13th excited
6th excited		14th excited
7th excited

back to top