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.
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]
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 can I filtrate Pd2(dba)3 and P(o-tol)3? (Celite filtration failed)
WEBJun 21, 2021 · Reaction solvent is toluene in which the catalysts also dissolve. Many texts said that celite pad can filtrate these catalysts, but I failed. I tried vacuum filtration using buchner filter, and poured $\pu{0.0087 g}$ $\ce{Pd2(dba)3}$ in $\approx \pu{25 mL}$ toluene. $\ce{Pd2(dba)3}$ in toluene has dark red color, but filtrate also has same ...
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 ...
Why concurrent reading instead of mean in titration? [closed]
WEBDec 6, 2022 · 1. First! A buret reading should be to the estimated 0.01 mL, the first Insignificant figure not to the gradations of 0.1 mL. One titration is one data point. If you want to check your overall precision the procedure is to run complete replicate samples on the one sample or [even on simultaneous replicate samples to check on the sampling ...
How to run a B2PLYP-D3 calculation in Gaussian 09?
WEBMay 31, 2016 · %nprocshared=4 %mem=4gb %chk=fohsdft3 # opt freq b2plypd3/aug-cc-pvdz scf=tight Input file taken from fohsdft 0 1 O -3.46278 2.54045 0. H -2.50278 2.54045 0. H -3.78324 3.44539 0. Since B2PLYP-D3 is a method, it goes where the density functional is normally specified.
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 ...