Time-dependent gauge-invariant calculations of the dynamic polarizabilities of NO+ in its electronic ground state X 1∑+
Résumé
The dynamic polarizabilities and their R-dependence have been calculated for NO+ from a time-dependant gauge invariant (TDGI) method. The static TDGI results: ᾱ = 6.89 a.u., Δα = 3.22 a.u., compare very well with our CCSD(T) reference values of ᾱ = 6.91 a.u.; Δα = 3.13 a.u. Polarizability and anisotropy derivatives also are calculated. The frequency-dependent polarizabilities and their corresponding derivatives shown a similar increase in the range λ → ∞ to λ = 351 nm. © 2003 Elsevier B.V. All rights reserved.