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An investigaction of performance of FANOCI for core ionized initial states, with particular focus on solvated lithium cation
We need to distinguish different final states - auger x ICD x ETMD2 x ETMD3.
Necessary info should be from fano-ci output files.
In particular, trying to decompose Li(H2O)2 spectrum, trying to distinguish between different ETMD states. 1h1h on two waters versus 2h on one water. Trying to compare the intensities with the calculation from ETMD paper.
Current results from the email:
mám nějaké první FANOCI výsledky pro klastry Li(H2O)n. Vypadá to myslím celkem nadějně.
Prozatím jsem vycházel z geometrií klastrů optimalizovaných v gas phase s PBE0/6-311++G**.
To porovnání není zcela ideální, neboť se ty klastry liší vzdáleností Li...O, které jsou následující
LiH2O 1.80A
Li(H2O)2 1.81A
Li(H2O)4 1.99A
Pro další studium závislosti na počtu okolních vod bude tedy asi lepší vyjít z toho tetrameru a postupně ubírat vody.
Evo, kde ti vychází peak RDF pro Li-O v simulacích kapalné fáze?
Pro tento systém je zdá se ještě důležitejší vycházet z relaxované MOM vlnové funkce, rozdíl oproti výpočtu z vln. funkce základního stavu je až pětinásobný (MOM dává vyšší gamma).
Pravda bude někde mezi. Následující data vycházejí z MOM výpočtů. (je tam také nejistota stieltjes procedury, průměrované přes řády 10 - 30)
systém gamma / meV lifetime / fs
=================================
LiH2O 55+-5 12
Li(H2O)2 93+-2 7.1
Li(H2O)4 112+-2 5.9
Pro neutrální WF:
systém gamma / meV
======================
LiH2O 10+-1
Li(H2O)2 21+-1
Li(H2O)4 25+-1
Müller, I. B. & Cederbaum, L. S. Electronic decay following ionization of aqueous
Li+ microsolvation clusters. J. Chem. Phys. 122, 94305 (2005).
Should contain estimates for the core hole lifetime, apparently below 20 fs.
Investigate distance dependence of decay width for Li---H2O system
See Fig. 4 in Miteva et al, 2017, FANO-CI paper
So far, it seems cc-pvtz-5s5p5d
works.
[ ] - can we do cc-pvdz-5s5p5d
[ ] - investigate frozing high energy orbitals, be don't need to go higher than the core ionization energy of Li, ~70, we should focus on 10-40 range based on the energetics of 2h states, see the spectra in ETMD paper
I got super weird results for water dimer (1eV differences between basis sets, did not converge)
Need to check how it behaves for Li(H2O)n
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