Martin Wortmann

6 Questions 21 Answers 0 Followers

Questions related from Martin Wortmann

How to compute all occupied orbital energies in ORCA?

I try to compute the orbital energies of transition metals with ORCA. However, the output files (produced by Avogadro) allways contain only the highest occupied orbital energies (HOMO-8 and...

11 November 2022 8,017 5 View

What is this feature in the XPS palladium MNN auger peak?

The Pd thin film sample had a native oxide layer. The spectrum was recorded with Al Kα irradiation. I cant identify the origin of the sub-peak at ~1150eV (green line). From my understanding it...

16 July 2022 2,322 3 View

What causes these sharp peaks in the Raman spectra?

The diagram shows Raman spectra (measured with a blue diode laser at 473 nm) of carbonized polyacrylonitrile (PAN) nanofibers. The fibers were in contact with different metal surfaces during...

26 April 2021 3,277 3 View

How to interpret this FTIR spectrum of pyrolyzed hydrochar?

The ATR-FTIR spectrum shows hydrochar produced by hydrothermal carbonization of sucrose after subsequent pyrolysis at 1000°C in Nitrogen. The powder sample was pressed onto the diamond ATR...

21 February 2021 3,329 3 View

Why do H2O and CO2 have a special size to boiling point ratio?

I compare the diffusion coefficients of different substances in polymers. While D in glassy polymers tend to correlate better with the kinetic diameter (size dominates), rubberlike polymers tend...

11 July 2019 523 3 View

How can the mass fraction of isocyanate in silicone rubber be measured?

Isocyanate (MDI) diffuses into silicone rubber (cross-linked PDMS) and reacts inside the silicone matrix with residual moisture to form polyurea derivatives. This creates an interpenetrating...

22 November 2018 1,327 5 View