zaterdag 23 februari 2008

Koopmans' theorem


In quantum chemistry, the science which goal is to solve the Schrödinger equation, there are lots of theories. All approximations but none of them give the exact solution without having other unknowns. One of the theories, the Koopmans’ theorem, describes the difference in energy of a molecule using the Hartree-Fock method and the orbital energies. Difficult to understand, even if you had a quantum chemistry course. But T.C. Koopman, who invented the theory, was an economist, he even won the noble prize in economics. Quantum chemistry (the Koopmans’ theorem) was his hobby.

Veerle Devulder

3 opmerkingen:

Scico zei

Hi Veerle,

As just an exact science amateur, I was hesitate to read anything that has the word 'theorem' in the title :-)

I have to say that I didn't really know what I read when I had finished reading the blog. It seemed as if it was a combination of sentences which all deal with the same subject, but it was hard to answer the question what your main message was (the elevator trick, remember?)

Or another way of putting it:

Q-Whose story?
A- I don't really know.

If you want to focus on the fact that it was an economist who forwarded a theory in physics, you could try to put that more into focus.

Grammar-wise, there's something fishy about the first sentence: 'which' should be 'whose'

Style: I like the start of the sentence 'Difficult to understand,...'

Olaf

Scico zei
Deze reactie is verwijderd door de auteur.
Scico zei

Hi Veerle

First of all I would like to say that I really enjoyed reading your blog. It was a nice anecdote.

Yet, I do have some small remarks. Like Olaf already mentioned it is difficult to answer the question “whose story” for your blog. It seems to me you just wrote six sentences about the same thing but not very much in a structured and constructive way. Maybe next time you should first consider what you really want to tell. Maybe it isn’t also such a bad idea that you already make clear in the first sentence what the blog is going to be about (Koopmans’ theorem). And maybe you should also try to structure your sentences better and begin more often with the subject of your sentence followed with the main verb.
It seems to me also that some things could also be written also in a better way. For example there are a lot of theories instead of “lots of theories”.
I also don’t know why you put “but” in the second sentence after approximations. I think it would be better if you wrote “But they are all approximations and…”. I also wonder what you mean with “the difference in energy”. What are you comparing then with each other?
In the fifth sentence you used, I think, a little bit too much comma’s. Maybe it wouldn’t be so bad to put some information from this sentence in the last one and so make it easier to read. I also don’t understand why you start that fifth sentence with the word but.

But overall I think you wrote a nice blog about an interesting topic.

Bram