Disclaimer: I'm not affiliated with any company However, Ocean Optics cuvette spectrophotometers are a good choice This model is used in some undergraduate labs and is good because the cuvette ...

for the infinite barrier I'd put an electron on just one side of the box with length L/2, meaning that electron is trapped on one side/face of the ammonia. For the no barrier part treat the electron ...

Certainly experimental accuracy is a major factor. However, another argument for this rule of thumb is that at room temperature, a difference in free energy of 1.4 kca/mol results in a equilibrium/...

Reaction rates can be calculated from the Arrhenius equation $k=Ae^{E_a/RT}$ where $E_a$ is the activation energy found at the transition state. Please check out the Reference 1 for calculating ...

Various custom software exists to create nanotubes. The following appears suitable: http://www.jcrystal.com/products/wincnt/ A Wolfram Demonstrations application may also be of some use: https://...

To study surface reactions I recommend the growing string method (GSM) for surfaces. Here is a nice quote from the paper which developed it (Ref. 1) GSM’s efficacy was confirmed by comparison with ...

Vibrations are very important for reactions. In the particular example of $\ce{H2+(g) + He}$ vibrational levels 0-3 have an energy less than E0 (minimum energy for reaction), so additional ...

In the Geometric  package, there is code to convert an internal coordinate Hessian into Cartesian coordinates def calcHessCart(self, xyz, gradq, hessq): """ Compute the ...

Hartree-Fock Orbitals are Always the Wrong Choice for CAS Calculations In Hartree-Fock (HF) theory, only the occupied orbitals contribute to the electronic energy. Due to the presence of Fock exchange,...

Assuming the water doesn't displace much volume in the bag, the volume a mole of CO2 displaces at room temperatre is 22 L. pV=nRT p=1 atm T=298 K R=0.0821 $\frac{L*atm}{mol K}$ Step 1: find out ...

Roughly, the significance is that before measurement the system can be in a superposition of states, the wavefunction of which can be represented by a linear combination of the individual ...

Your hypothesis concerning a "bouncing" contribution to the reaction kinetics would be incredibly difficult to observe or quantify even with the best supercomputers. The likelihood of a molecule to ...

You can reorder the Z-matrix with a free program like Molden. For example open the molecule in Molden and press the ZMat editor. From there you should see a button that says reorder Z-matrix. Click ...

Regular black ink is pretty viscous it has a dynamic viscosity ($\eta$) of 4.177. In comparison a 50% mixture of methanol and glycerol has a viscosity of 5.8 Some other solvents to consider are ...