Table 1 The main contributions to the spectral intensity for Kα and 3a1 IRD for the symmetric \({{{{\rm{M}}}}}^{q}{[{{\mbox{H}}}_{2}{\mbox{O}}]}_{6}\) model, with Mq = Na+ and Mg2+, in atomic units
From: Non-local X-ray intermolecular radiative decay probes solvation shell of ions in water
Metal atom | Na | Mg | ||||||||
|---|---|---|---|---|---|---|---|---|---|---|
Transition | Kα | IRD 3a1 | Kα | IRD 3a1 | ||||||
tν | \({C}_{{{{\rm{M}}}}2p}^{\nu }\) | \({{{{\rm{t}}}}}_{\nu }{C}_{{{{\rm{M}}}}2p}^{\nu }\) | \({C}_{3{{\rm{a}}}_{1}}^{\nu }\) | \({{{{\rm{t}}}}}_{\nu }{C}_{3{{\rm{a}}}_{1}}^{\nu }\) | tν | \({C}_{{{{\rm{M}}}}2p}^{\nu }\) | t\({}_{\nu }{C}_{{{{\rm{M}}}}2p}^{\nu }\) | \({C}_{3{{\rm{a}}}_{1}}^{\nu }\) | \({{{{\rm{t}}}}}_{\nu }{C}_{3{{\rm{a}}}_{1}}^{\nu }\) | |
Atomic orbital ν | × 10−3 | × 10−3 | × 10−3 | × 10−3 | × 10−3 | × 10−3 | ||||
M 2p | 49.11 | 0.97 | 47.6 | 0.08 | 3.93 | 47.05 | 0.99 | 46.6 | 0.03 | 1.41 |
M 3p | −4.53 | 0.01 | −0.045 | −0.08 | 0.362 | −6.78 | −0.01 | 0.068 | −0.35 | 2.37 |
M 4p | 0.45 | −0.02 | −0.009 | 0.11 | 0.049 | 0.93 | 0.01 | 0.009 | 0.18 | 0.167 |
O 2p | 0.04 | 0.00 | 0.002 | 0.81 | 0.032 | 0.06 | 0.00 | 0.047 | 0.79 | 0.047 |
∣Tμ∣2 × 10−6 | 2405.99 | 17.39 | 2216.23 | 14.74 | ||||||
