Journal
MOLECULAR PHYSICS
Volume 107, Issue 22, Pages 2403-2417Publisher
TAYLOR & FRANCIS LTD
DOI: 10.1080/00268970903321348
Keywords
external forces; geometry optimisation; AFM modelling
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A very simple quantum chemical model is proposed to simulate the effect of external forces acting on a single molecule. It involves optimising the geometry of a molecule with an external force applied to selected nuclei. This approach is used to investigate conformational transitions of the pyranose ring, which have been the subject of several atomic force microscopy (AFM) experiments, and to generate a number of previously unknown isomers of azobenzene.
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