Thursday, December 12, 2013

Chemical bonding, blogs, and basic questions

Roald Hoffmann and Sason Shaik are two of my favourite theoretical chemists. They have featured in a number of my blog posts. I particularly appreciate their concern with using computations to elucidate chemical concepts.

In Angewandte Chemie there is a fascinating article, One Molecule, Two Atoms, Three Views, Four Bonds that is written as a three-way dialogue including Henry Rzepa.
The simple (but profound) scientific question they address concerns how to describe the chemical bonding in the molecule C2 [i.e. a diatomic molecule of carbon]. In particular, does it involve a quadruple bond?
The answer seems to be yes, based on a full CI [configuration interaction] calculation that is then projected down to a Valence Bond wave function.

The dialogue is very engaging and the banter back and forth includes interesting digressions such the role of Rzepa's chemistry blog, learning from undergraduates, the relative merits of molecular orbital theory and valence bond theory, the role of high level quantum chemical calculations, and why Hoffmann is not impressed by the Quantum Theory of Atoms in Molecules.

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