100 years of Schrodinger's equation, and how chemists still use it to fine-tune reactions

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The Conversation has a lovely piece marking 100 years since Erwin Schrodinger published his famous wave equation in 1926. It is written by Sophya Garashchuk, a professor of chemistry and biochemistry at the University of South Carolina, whose own research depends on it. Most people know Schrodinger for his cat, but the equation is the real legacy. It describes how particles behave at the quantum scale, where everyday physics breaks down

The equation lets scientists calculate wave functions, which give the probability that a particle has certain properties. Chemists use it to track how atoms rearrange during reactions, predict what a molecule will be like before anyone makes it in a lab and design molecules for uses such as biofuels and solar technology. It also explains quantum tunnelling, where particles slip through energy barriers they should not be able to cross, which can change how efficiently reactions happen. It is hard to overstate how much modern chemistry rests on it

There is a catch, which ties neatly into our quantum computing threads. Garashchuk points out that the equation is impossible to solve exactly, even on supercomputers, for anything bigger than molecules of five or six atoms. Researchers rely on clever approximate methods built into commercial and free software to study larger structures. That limitation is exactly why chemistry is so often named as the first real use for quantum computers

She gives an example from her own 2022 research on hydrogen atom transfer in reactions that turn sustainable resources into liquid fuels. Her team found that quantum tunnelling made the reaction more efficient. Swapping hydrogen for heavier deuterium could stop the tunnelling and halt the reaction altogether, a striking demonstration of quantum effects in practical chemistry. It is a neat bit of detective work

It is nice to see a centenary piece that connects old physics to current research rather than just retelling history. Does anyone remember learning about the Schrodinger equation at school or university? And do you think quantum computers will finally let chemists solve it properly for big molecules?

100 years ago, Schrödinger's equation shed light on quantum physics - scientists use it today to fine-tune chemical reactionstheconversation.com