[david.t_92]

Hy, my name is David and it's my 1º Post here.

I register in this forum because I've a big problem, nowadays I`m studing my 4º degree year of Physics and Chemistry in Spain, and the teacher command to do a work about tunneling effect that i've to hand over in December 19th.

I know that tunneling effect it's a quantum effect making the activation energy lower.

I've been looking for a program to make bought normal and tunneling reaction so I can compare the two reaction path. but I don't find anithing.

PD: Sorry for my English I don't speek too much

I'm familiar  with Gaussian, and i've to say that i've a high performance GPU With lot of CUDA Cores, so if anyone know a program to make reactions with tunneling effect or a metod to do this thing with Gaussian or Gamess please tell me.

Thank you for your attention

[Enthalpy]

¡Hola David, bienvenido aquí!

What sort of work and topic shall it be? You suggest simulations of a chemical reaction, but the tunnel effect is much more frequent and general, so is this required by your professor?

"Tunnel diodes" exist for instance and are a direct application of the tunnel effect. You could find any so-called Zener diode in an electronics lab: if its zener voltage is lower than about 5V it's really a tunnel diode, so measuring a few voltages and currents, plus explaining how the current flows (thanks Wiki) could be a project.

Field emission (Wiki again) is a tunnel effect as well, sometimes used as the electron source in microscopes, and many researchers would like to use it for flat display sceens. Analytic models exist, not completely obvious nor extremely accurate.

[david.t_92]

¡Hola David, bienvenido aquí!

What sort of work and topic shall it be? You suggest simulations of a chemical reaction, but the tunnel effect is much more frequent and general, so is this required by your professor?

"Tunnel diodes" exist for instance and are a direct application of the tunnel effect. You could find any so-called Zener diode in an electronics lab: if its zener voltage is lower than about 5V it's really a tunnel diode, so measuring a few voltages and currents, plus explaining how the current flows (thanks Wiki) could be a project.

Field emission (Wiki again) is a tunnel effect as well, sometimes used as the electron source in microscopes, and many researchers would like to use it for flat display sceens. Analytic models exist, not completely obvious nor extremely accurate.

The title of the work is "Tunneling and its influence on chemical and biochemical reactions (Quantum Mechanical tunneling)". I can write what i want about this matter, I know that some reactions have quantum tunneling. and i want to compare the same reaction with and without quantum tunneling (Showing results as the activation energy and velocity constant), but I don't know If a program to make this tipe of simulations exist!!!

[david.t_92]

Finally I found the program, it's called PolyRate

[Enthalpy]

Maybe one recent topic that you may find fun to simulate:
http://www.sciencemag.org/content/332/6035/1300.abstract
the authors made a carbene and trapped it in solid argon. Then they observed the transformation into two different compounds: one where a hydrogen goes through a barrier less high, the other through a shorter one, and tunneling preferred the shorter barrier, while thermal activation would have favoured the least high.