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.
Subscribe to:
Post Comments (Atom)
Science job openings in sunny Brisbane, Australia
Bribie Island, just north of Brisbane. The University of Queensland has just advertised several jobs that may be of interest to readers of t...

-
Is it something to do with breakdown of the Born-Oppenheimer approximation? In molecular spectroscopy you occasionally hear this term thro...
-
Nitrogen fluoride (NF) seems like a very simple molecule and you would think it would very well understood, particularly as it is small enou...
-
I welcome discussion on this point. I don't think it is as sensitive or as important a topic as the author order on papers. With rega...
No comments:
Post a Comment