Eur. Phys. J. D (2014) 68: 366
https://doi.org/10.1140/epjd/e2014-50619-y

Regular Article

Electric properties of the Cu⁺, Ag⁺ and Au⁺ cations in the ground ¹S and excited ³D, ¹D electronic states

¹ Department of Chemistry, M.V. Lomonosov Moscow State University, 119991 Moscow, Russia
² Institute of Problems of Chemical Physics RAS, Chernogolovka, 142432 Moscow District, Russia

^a e-mail: alexei@classic.chem.msu.su

Received: 24 August 2014
Received in final form: 3 October 2014
Published online: 4 December 2014

Abstract

The lowest-order electric properties of the coinage metal cations Cu⁺, Ag⁺ and Au⁺ are calculated ab initio. For the ground states, accurate coupled cluster estimations are presented for the static and dynamic dipole and quadrupole polarizabilities. Results of the similar quality are obtained for the static dipole polarizabilities and permanent quadrupole moments of the lowest excited triplet ³D states, whereas the first excited singlet ¹D states are characterized at the lower level of correlation treatment. Effect of vectorial spin-orbit coupling is assessed using the spin-orbit configuration interaction method.