Molecules under high electric field

[pierebean]

Hello fellow physics lovers,

I wish to predict the behaviour of a organic molecule under an electric field (High Voltage). I wish to know how much E-field can this molecules withstand before being fragmented.

Can anyone point toward a freeware than might compute such a field?

It is important to consider that the molecule will be fragmented by E-field and not by accelerated electron collisions (like in Mass Spectrometer for instance).

Thank you for your suggestions.

 

[DrDu]

Strictly speaking, any constant electric field will lead to autoionization, however, the lifetimes can be very long as the electrons have to travel through a wide barrier at low field intensities. So the autoionization rate will increase exponentially with the field strength and you cannot define a well-defined threshold.

 

[pierebean]

Thank you for pointing this out. Indeed, many phenomena in physics are usually not discrete (currently I'm only thinking of phase transition which almost is). However, if this auto ionization phenomenon is described by a exponential, one might define a semi-threshold (actually an order of magnitude is enough for my application) at which the probability of ionization is say greater that 90%.

In my application, I have anchored carbon chains on a substrate which is under a high electric field.

I want to have some idea of the E-field that might break the bound of the carbon chain. But I am also interested at their behaviour under any arbitrary field (stress, change of structure ect..) before breaking out.

Does such a program/software exist to perform this study?

 

[Hyo X]

It sounds like you just need the bond strength, or bond dissociation energy, of the molecule (C-C bond)
http://en.wikipedia.org/wiki/Bond-dissociation_energy

And the work done by an applied electric field
http://en.wikipedia.org/wiki/Electric_potential_energy

This would be a zeroth order approximation.