Output of a Diffractometer - Chemistry Stack Exchange
WEBAug 15, 2024 · Its purpose is to translate from coordinate system of the reciprocal space (a∗,b∗,c∗) (a ∗, b ∗, c ∗) into the cartesien (x, y, z) (x, y, z) of the diffractometer. The former may be oblique because (a, b, c) (a, b, c) in the rhombohedral, hexagonal, monoclinic, triclinic crystal system enclose at least one angle which is not ...
What are the maximum number of electrons in each shell?
WEBFeb 20, 2014 · In the third shell (n=3), we have: The 3s orbital; The 3p orbitals; The 3d orbitals; In the fourth shell (n=4), we have: The 4s orbital; The 4p orbitals; The 4d orbitals; The 4f orbitals; So another kind of orbitals (s, p, d, f) becomes available as we go to a shell with higher n. The number in front of the letter signifies which shell the ...
Convergence issue in Gaussian - Chemistry Stack Exchange
WEBAug 29, 2016 · 1. Generally, you need all the 4 parameters to converge. However, displacement values may be large unrelated to the question wheater your geometry is stationary or not. It is a judgement call and you should have your chemical insight into the system to see wheater these values raise a red flag or not. – Greg.
computational chemistry - When using Gaussian to calculate NMR, …
WEBJul 29, 2014 · Run an NMR single-point calculation with the following route section in GAUSSIAN. #n B3LYP/6-31G(d,p) nmr=(fconly,readatoms) iop(3/10=1100000) At the end of the molecule specification (separated by a blank line) read in: atoms=H. A sample input file for chloroethane could be like:
How to calculate the amount of gas in a compressed cylinder
WEBApr 15, 2015 · The 9450 L 9 450 L is the total volume of standard pressure gas compressed into the cylinder to 20 MPa 20 M P a. Using V2 =V1/(p2/p1) V 2 = V 1 / (p 2 / p 1) having p1 = 0.101 MPa p 1 = 0.101 M P a, p2 = 20 MPa p 2 = 20 M P a, V1 = 9450 L V 1 = 9 450 L. The total volume of gas within the cylinder is about 47 L 47 L a reasonably fitting size for ...
kinetics - Calculation of the specific rate constant (k) - Chemistry ...
WEBFeb 26, 2014 · We assume 1 order kinetics in hypochlorite and 1 order kinetics in the color. Putting this in the equation we get the following: d[Red] dt = −k[Red [bleach d Red d t = − k [Red [bleach. Because you keep the concentration of bleach the same throughout the trial, you can write. k = k × [bleach] k = k × [bleach]
Why is the Haber process carried out at such high temperatures?
WEBEven if you consider a batch-wise process of generating ammonia (which, as orthocresol points out, isn’t the case), it is more efficient to run two batches in half the time for two sets of $15~\%$ than to run a single batch for twice the time to get an overall yield of maybe (note: This yield is a ballpark estimate) $25~\%$ — with a batch ...
analytical chemistry - How does the Rf value change when …
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What causes the DNA fragments to stop moving in gel …
WEBMay 25, 2012 · $\begingroup$ Also today it is quite common to have the DNA stain already in the gel while the electrophoresis is running (instead of adding a staining solution at the end of the run). This allows to follow the DNA run in "real time". $\endgroup$ –
quantum chemistry - How can you manage SCF convergence …
WEBMar 7, 2015 · The SCF oscillates. This can happen if there are two orbitals close in energy. Using damping, mixing (i.e., the next iteration is 50% the old and 50% the updated iteration), Fermi broadening, etc. can help here. The SCF strategy (e.g., DIIS) is causing problems. Usually DIIS can greatly accelerate convergence, but in some hard-to …