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Re: [Phys-L] simulation of "bonding"



On 03/05/2016 06:58 PM, LaMontagne, Bob wrote:

I would love to hear other thoughts on this.

My thought is that the simulation looks good to me
in every detail. It makes a fine lesson.

Insofar as some people find some of the details
surprising, it makes an even better lesson.

the bonding energy is usually a fixed number.

Chemists /report/ it as a fixed number because they
habitually report the /standard/ enthalpy of formation,
i.e. formation at (roughly) STP.

If you care about the /actual/ (as opposed to standard)
enthalpy of formation, it is undoubtedly temperature
dependent, and this is nicely reflected in the simulation.
The newly-formed pair appears to be in a vibrationally
excited state (or the non-QM analog thereof) appropriate
to the final temperature. This looks kosher to me.

If somebody sees something wrong or dubious, please
explain in greater detail what you are seeing, and
why it doesn't seem right.