Tuesday, August 9, 2011

A classic paper on a theory of the hydrogen bond

Charles Coulson is one of my scientific heroes. I love his book Valence, which help shape the development of quantum chemistry. With Danielsson he published two often cited papers on a valence bond theory of the hydrogen bond in 1954. But they are in a now defunct journal Akiv fur Fysik, published by the Swedish Academy of Sciences from 1949 to 1974. I could not find the article online by managing to get a copy from the Warehouse of the UQ library. So I post a copy here in case others would like to read this classic paper. Just the conclusion is worth reading.

One minor comment. The authors consider a basis of 3 valence bond states. Two of these involve the ionic and covalent components of an O-H bond in the donor molecule. Hence, it may be possible to combine these both into a single diabatic state describing the full O-H bond. I think this is essentially what is done in Warshel's empirical valence bond theory of proton transfer reactions.

Trivial aside: Danielsson's address is Swedish Cement and Concrete Research Institute! But, the article says they did the work at Kings College London.

No comments:

Post a Comment