theochem / AtomDB

An Extended Periodic Table of Neutral and Charged Atomic Species
http://atomdb.qcdevs.org/
GNU General Public License v3.0
16 stars 13 forks source link

Compilation NIST failed cases #75

Open gabrielasd opened 5 months ago

gabrielasd commented 5 months ago

These are some known cases that fail when compiling NIST DB because we do not have information of electronic configuration (there is no entry for these in the MULTIPLICITIES dict) cations: $Pr^{+1}$, and from $Tb^{+1}$ to $Tm^{+1}$ anions: from $Fm^{-1}$ to $Lr^{-1}$

PaulWAyers commented 5 months ago

For the anions, I think we have to just return "none."

I looked at the others. I came up with: Pr+1 = ${}^5 I$ (multiplicity = 5) Tb+1 = ${}^7 H$ (multiplicity = 7) Dy+1 = ${}^6 I$ (multiplicity = 6) Ho+1 = ${}^5 I$ (multiplicity = 5) Er+1 = ${}^4 H$ (multiplicity = 4) Tm+1 = ${}^3 F$ (multiplicity = 3)

These are all based on the "leading percentage" for the lowerst-energy state in the atomic spectra database. E.g., for Tm

gabrielasd commented 4 months ago

NIST database is also missing neutral species of Md, No and Lr because our MULTIPLICITIES table only gets up to atomic number 100 (Fm)

PaulWAyers commented 4 months ago

Md is a doublet ${ }^2 F$ No is a singlet ${ }^1 S$ Lr is a doublet ${ }^2 P $