Theoretical Chemical Physics Professor Michael Collins

We study the dynamics of chemical reactions. We use computer simulations of chemical reactions to calculate reaction rates and understand the mechanisms of chemical reactions. The purpose is twofold: to provide accurate information on how atmospheric or engine gases (to take just two examples) change with time, and to improve our understanding of how these changes come about to the point where we can design new ways to effect chemical change.

We develop methods for calculating the forces between atoms that determine how the atoms move and how chemical bonds are broken and formed. Our calculations are carried out from first principles using the laws of quantum mechanics.

We are particularly interested in combustion, atmospheric and interstellar chemistry.

Current research activities

Accurate forces for reactions

We are constructing very accurate forces for reactions which explore elementary reactions like hydrogen abstraction for example:

H + H₂O —> H₂ + OH

H + NH₃ —> H₂ + NH₂

H + CH₄ —> H₂ + CH₃

Forces between atoms in varying electronic states

We are developing methods for calculating the forces between atoms in chemical reactions that involve more than one electronic state. This is necessary to study applications such as photochemistry and the reactions of photo-excited molecules in the upper atmosphere.

Forces in liquids

We are developing methods for calculating the forces between molecules in liquids and very small droplets. This is the first step needed to understand why chemistry is different in water, say in the oceans, from the chemistry in water in the atmosphere.

Annual Research Report   (PDF format)

Group members

Academic Staff:
Professor Michael Collins (Leader)   |   Dr Oded Godsi   |   Dr Gloria Moyano

PhD Students:
Vitali Deev   |   Alexander Duncan   |   Christian Evenhuis   |   Michael Smith

Visiting Fellow:
Dr Heather Netzloff

Key publications

1. M. J. T. Jordan, K. C. Thompson and M. A. Collins. Convergence of molecular potential energy surfaces by interpolation application to the OH+ H₂ —> H₂O + H reaction. Journal of Chemical Physics 102 (1995) 5647-5657.
2. M. A. Collins. The Interface between Electronic Structure Theory and Reaction Dynamics by Reaction Path Methods. Advances in Chemical Physics 93 (1996) 389-453.
3. K. C. Thompson , M. J. T. Jordan and M. A. Collins. Polyatomic molecular potential energy surfaces by interpolation in local internal coordinates. Journal of Chemical Physics 108 (1998) 8302-8316.
4. R. P. A. Bettens and M. A. Collins. Learning to interpolate molecular potential energy surfaces with confidence: A Bayesian approach. Journal of Chemical Physics 111 (1999) 816-826.
5. D. H. Zhang, M. A. Collins, and S.-Y. Lee. First-principles theory for the H+ H₂O, D₂O reactions. Science, 290 (2000) 961-963.

>>more publications

A Senior Fellow at RSC, Michael Collins has been a CSIRO postdoctoral Fellow at M.I.T., a Fulbright Fellow at Chicago and a Nuffield Foundation Fellow at Cambridge. He has been awarded the Royal Australian Chemical Institute's Rennie Medal.

private web page: Mick Collins group photos

Professor M A Collins Research School of Chemistry, Building 35 Australian National University Canberra ACT 0200 AUSTRALIA Ph: +61 2 6125 3254 Fx: +61 2 6125 0750 E-mail: collins@rsc.anu.edu.au